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CHEMBLOCK-ZINC03901409

 MMsINC code: MMs00541007
Type: Neutral
Formula: C14H14ClN5O2S
SMILES:   Clc1ccc(NC(=S)NCCNc2ncc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C14H14ClN5O2S/c15-10-1-3-11(4-2-10)19-14(23)17-8-7-16-13-6-5-12(9-18-13)20(21)22/h1-6,9H,7-8H2,(H,16,18)(H2,17,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.818 g/mol  logS: -4.81327  SlogP: 3.0417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123513  Sterimol/B1: 2.097  Sterimol/B2: 3.20548  Sterimol/B3: 3.62396
  Sterimol/B4: 4.45665  Sterimol/L: 21.4977 
 
 Surface and Volume Properties
  Accessible surface: 585.312  Positive charged surface: 290.327  Negative charged surface: 294.984  Volume: 299.875
  Hydrophobic surface: 367.165  Hydrophilic surface: 218.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.