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PUBCHEM-ZINC02853364

 MMsINC code: MMs02939717
Type: Ionized
Formula: C21H18N5O2S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=S)Nc2nn(cc2)Cc2c3c(ccc2)cccc3)cc
1
InChI:   InChI=1/C21H19N5O2S2/c22-30(27,28)18-10-8-17(9-11-18)23-21(29)24-20-12-13-26(25-20)14-16-6-3-5-15-4-1-2-7-19(15)16/h1-13H,14H2,(H4,22,23,24,25,27,28,29)/p-1

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Potential Energy
Epot(MMFF94)=74.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.54 g/mol  logS: -7.00678  SlogP: 4.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304045  Sterimol/B1: 2.53857  Sterimol/B2: 3.54937  Sterimol/B3: 3.80223
  Sterimol/B4: 8.72189  Sterimol/L: 19.9953 
 
 Surface and Volume Properties
  Accessible surface: 683.216  Positive charged surface: 321.003  Negative charged surface: 351.934  Volume: 391.5
  Hydrophobic surface: 460.06  Hydrophilic surface: 223.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02939716
PUBCHEM-ZINC02853364