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CHEMBLOCK-ZINC02495498

 MMsINC code: MMs00532335
Type: Neutral
Formula: C15H10ClN3O3S
SMILES:   Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C15H10ClN3O3S/c16-11-5-4-8(6-12(11)19(21)22)14(20)18-15-10(7-17)9-2-1-3-13(9)23-15/h4-6H,1-3H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.782 g/mol  logS: -5.76892  SlogP: 3.92232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890842  Sterimol/B1: 2.61874  Sterimol/B2: 2.88348  Sterimol/B3: 4.20366
  Sterimol/B4: 5.98022  Sterimol/L: 17.1377 
 
 Surface and Volume Properties
  Accessible surface: 538.088  Positive charged surface: 247.718  Negative charged surface: 290.37  Volume: 283
  Hydrophobic surface: 365.933  Hydrophilic surface: 172.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.