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IBS-ZINC02204394

 MMsINC code: MMs01801839
Type: Neutral
Formula: C12H12ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)CSc1oc(nn1)CCN
InChI:   InChI=1/C12H12ClN3O2S/c13-9-3-1-8(2-4-9)10(17)7-19-12-16-15-11(18-12)5-6-14/h1-4H,5-7,14H2

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Potential Energy
Epot(MMFF94)=44.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.766 g/mol  logS: -4.68114  SlogP: 2.19917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183035  Sterimol/B1: 2.54093  Sterimol/B2: 3.0127  Sterimol/B3: 3.07265
  Sterimol/B4: 5.33184  Sterimol/L: 18.7684 
 
 Surface and Volume Properties
  Accessible surface: 530.97  Positive charged surface: 273.109  Negative charged surface: 257.861  Volume: 255.625
  Hydrophobic surface: 322.207  Hydrophilic surface: 208.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01801840
IBS-ZINC02204394