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NCID-ZINC05460049

 MMsINC code: MMs02463666
Type: Neutral
Formula: C10H13ClN4O2S
SMILES:   ClCCSCCN=NNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H13ClN4O2S/c11-5-7-18-8-6-12-14-13-9-1-3-10(4-2-9)15(16)17/h1-4H,5-8H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=56.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.759 g/mol  logS: -3.6985  SlogP: 3.3459  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0300117  Sterimol/B1: 2.53126  Sterimol/B2: 3.28143  Sterimol/B3: 4.03821
  Sterimol/B4: 5.68864  Sterimol/L: 19.3543 
 
 Surface and Volume Properties
  Accessible surface: 543.866  Positive charged surface: 269.087  Negative charged surface: 274.778  Volume: 246.125
  Hydrophobic surface: 318.688  Hydrophilic surface: 225.178
 
 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.