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CHEMBRIDGE-ZINC00120265

 MMsINC code: MMs00589345
Type: Neutral
Formula: C17H16N3S2+
SMILES:   s1c2c(nc1SCc1[nH+]c3c(n1CC)cccc3)cccc2
InChI:   InChI=1/C17H15N3S2/c1-2-20-14-9-5-3-7-12(14)18-16(20)11-21-17-19-13-8-4-6-10-15(13)22-17/h3-10H,2,11H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=34.4807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.468 g/mol  logS: -5.90938  SlogP: 4.9101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493641  Sterimol/B1: 2.47327  Sterimol/B2: 3.25632  Sterimol/B3: 4.69931
  Sterimol/B4: 7.4347  Sterimol/L: 18.1089 
 
 Surface and Volume Properties
  Accessible surface: 572.108  Positive charged surface: 324.398  Negative charged surface: 247.71  Volume: 306.75
  Hydrophobic surface: 446.86  Hydrophilic surface: 125.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00589346
CHEMBRIDGE-ZINC00120265