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KEYORGANICS-ZINC01398640

 MMsINC code: MMs02105008
Type: Neutral
Formula: C16H11ClN4O3S
SMILES:   Clc1ccc(Nc2sc(C(=O)c3cc([N+](=O)[O-])ccc3)c(n2)N)cc1
InChI:   InChI=1/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.808 g/mol  logS: -6.25896  SlogP: 4.2615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178282  Sterimol/B1: 2.097  Sterimol/B2: 3.47883  Sterimol/B3: 4.34688
  Sterimol/B4: 5.85747  Sterimol/L: 17.904 
 
 Surface and Volume Properties
  Accessible surface: 582.772  Positive charged surface: 246.424  Negative charged surface: 336.348  Volume: 305.25
  Hydrophobic surface: 373.41  Hydrophilic surface: 209.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.