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IBS-ZINC02204394

 MMsINC code: MMs01801840
Type: Ionized
Formula: C12H13ClN3O2S+
SMILES:   Clc1ccc(cc1)C(=O)CSc1oc(nn1)CC[NH3+]
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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.774 g/mol  logS: -4.65675  SlogP: 1.48237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159223  Sterimol/B1: 2.60617  Sterimol/B2: 2.90806  Sterimol/B3: 3.03429
  Sterimol/B4: 5.36034  Sterimol/L: 18.831 
 
 Surface and Volume Properties
  Accessible surface: 534.39  Positive charged surface: 288.576  Negative charged surface: 245.814  Volume: 259.625
  Hydrophobic surface: 308.679  Hydrophilic surface: 225.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01801839
IBS-ZINC02204394