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CHEMBRIDGE-ZINC04196873

 MMsINC code: MMs00765966
Type: Ionized
Formula: C16H18N3O2S+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)C1CC(=O)NC1=O)cccc2
InChI:   InChI=1/C16H17N3O2S/c20-14-9-12(15(21)18-14)19-7-5-10(6-8-19)16-17-11-3-1-2-4-13(11)22-16/h1-4,10,12H,5-9H2,(H,18,20,21)/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=29.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.82792  SlogP: 0.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695615  Sterimol/B1: 3.28326  Sterimol/B2: 3.32708  Sterimol/B3: 4.46856
  Sterimol/B4: 4.6764  Sterimol/L: 16.9987 
 
 Surface and Volume Properties
  Accessible surface: 539.185  Positive charged surface: 333.081  Negative charged surface: 206.105  Volume: 291.25
  Hydrophobic surface: 377.525  Hydrophilic surface: 161.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00765965
CHEMBRIDGE-ZINC04196873