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NCID-ZINC01699778

 MMsINC code: MMs02329747
Type: Neutral
Formula: C13H15ClN4O2S2
SMILES:   Clc1nn(c2c1ccc([N+](=O)[O-])c2)CSC(=S)N(CC)CC
InChI:   InChI=1/C13H15ClN4O2S2/c1-3-16(4-2)13(21)22-8-17-11-7-9(18(19)20)5-6-10(11)12(14)15-17/h5-7H,3-4,8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.874 g/mol  logS: -6.34363  SlogP: 4.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916734  Sterimol/B1: 3.85201  Sterimol/B2: 4.74051  Sterimol/B3: 4.92045
  Sterimol/B4: 6.02915  Sterimol/L: 15.3298 
 
 Surface and Volume Properties
  Accessible surface: 573.968  Positive charged surface: 248.647  Negative charged surface: 319.11  Volume: 303
  Hydrophobic surface: 351.143  Hydrophilic surface: 222.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.