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CHEMBRIDGE-ZINC04831838

 MMsINC code: MMs00794713
Type: Neutral
Formula: C11H15ClN5S+
SMILES:   Clc1ccc(cc1)C[NH2+]CCSc1nnnn1C
InChI:   InChI=1/C11H14ClN5S/c1-17-11(14-15-16-17)18-7-6-13-8-9-2-4-10(12)5-3-9/h2-5,13H,6-8H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=30.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.795 g/mol  logS: -3.09735  SlogP: 1.3448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535674  Sterimol/B1: 2.89162  Sterimol/B2: 3.64628  Sterimol/B3: 3.65493
  Sterimol/B4: 4.98255  Sterimol/L: 18.2359 
 
 Surface and Volume Properties
  Accessible surface: 528.69  Positive charged surface: 288.754  Negative charged surface: 205.195  Volume: 257.125
  Hydrophobic surface: 413.363  Hydrophilic surface: 115.327
 
 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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Ions/Tautomers related molecules


MMs00794714
CHEMBRIDGE-ZINC04831838