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CHEMDIV-ZINC01447651

 MMsINC code: MMs00865925
Type: Neutral
Formula: C27H25N5O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OC
)cc1
InChI:   InChI=1/C27H25N5O3S/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,(H2,28,33,34)(H,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.595 g/mol  logS: -8.17303  SlogP: 4.39807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331389  Sterimol/B1: 2.69315  Sterimol/B2: 3.16217  Sterimol/B3: 4.0731
  Sterimol/B4: 9.75162  Sterimol/L: 24.0061 
 
 Surface and Volume Properties
  Accessible surface: 809.557  Positive charged surface: 496.718  Negative charged surface: 307.082  Volume: 460
  Hydrophobic surface: 597.571  Hydrophilic surface: 211.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00865926
CHEMDIV-ZINC01447651