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PUBCHEM-ZINC06416567

 MMsINC code: MMs03717652
Type: Neutral
Formula: C16H19ClN3S+
SMILES:   Clc1c2CN(CC=C(C)C)C(C=[N+]3c2c(NC3=S)cc1)C
InChI:   InChI=1/C16H18ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,8,11H,7,9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.868 g/mol  logS: -5.29201  SlogP: 4.2019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303715  Sterimol/B1: 2.36683  Sterimol/B2: 2.72226  Sterimol/B3: 7.06395
  Sterimol/B4: 8.12411  Sterimol/L: 12.3048 
 
 Surface and Volume Properties
  Accessible surface: 528.302  Positive charged surface: 285.301  Negative charged surface: 243.001  Volume: 298.625
  Hydrophobic surface: 373.668  Hydrophilic surface: 154.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03717653
PUBCHEM-ZINC06416567