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NANOSIN-ZINC01514705

 MMsINC code: MMs02198318
Type: Neutral
Formula: C19H13ClN2O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C19H13ClN2O3S/c20-14-3-1-13(2-4-14)19(23)21-15-5-9-17(10-6-15)26-18-11-7-16(8-12-18)22(24)25/h1-12H,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -7.72465  SlogP: 5.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040737  Sterimol/B1: 3.30347  Sterimol/B2: 3.32538  Sterimol/B3: 4.2842
  Sterimol/B4: 7.35494  Sterimol/L: 19.0393 
 
 Surface and Volume Properties
  Accessible surface: 619.585  Positive charged surface: 246.993  Negative charged surface: 372.592  Volume: 331.375
  Hydrophobic surface: 465.88  Hydrophilic surface: 153.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.