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OTAVA-ZINC05237617

 MMsINC code: MMs02591050
Type: Ionized
Formula: C20H13N2O3S2-
SMILES:   s1cc(c2c1N=C(SCc1ccc(cc1)C(=O)[O-])NC2=O)-c1ccccc1
InChI:   InChI=1/C20H14N2O3S2/c23-17-16-15(13-4-2-1-3-5-13)11-26-18(16)22-20(21-17)27-10-12-6-8-14(9-7-12)19(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -7.62843  SlogP: 3.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351087  Sterimol/B1: 2.98375  Sterimol/B2: 3.26923  Sterimol/B3: 4.16852
  Sterimol/B4: 5.33459  Sterimol/L: 20.8981 
 
 Surface and Volume Properties
  Accessible surface: 627.895  Positive charged surface: 289.356  Negative charged surface: 338.539  Volume: 344.625
  Hydrophobic surface: 431.496  Hydrophilic surface: 196.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02591049
OTAVA-ZINC05237617