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CHEMDIV-ZINC01447651

 MMsINC code: MMs00865926
Type: Ionized
Formula: C27H24N5O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1
ccc(OC)cc1
InChI:   InChI=1/C27H24N5O3S/c1-35-22-11-9-21(10-12-22)32-17-24(20-5-3-2-4-6-20)25-26(30-18-31-27(25)32)29-16-15-19-7-13-23(14-8-19)36(28,33)34/h2-14,17-18H,15-16H2,1H3,(H2-,28,29,30,31,33,34)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.587 g/mol  logS: -8.19742  SlogP: 4.72227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297511  Sterimol/B1: 2.74378  Sterimol/B2: 3.61855  Sterimol/B3: 3.67304
  Sterimol/B4: 9.82314  Sterimol/L: 24.3414 
 
 Surface and Volume Properties
  Accessible surface: 810.462  Positive charged surface: 473.924  Negative charged surface: 331.527  Volume: 462
  Hydrophobic surface: 629.328  Hydrophilic surface: 181.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00865925
CHEMDIV-ZINC01447651