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PUBCHEM-ZINC06416567

 MMsINC code: MMs03717653
Type: Ionized
Formula: C16H20ClN3S+2
SMILES:   Clc1c2C[NH+](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+2/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -5.26762  SlogP: 2.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161218  Sterimol/B1: 2.22924  Sterimol/B2: 2.56251  Sterimol/B3: 6.36828
  Sterimol/B4: 7.82293  Sterimol/L: 13.2942 
 
 Surface and Volume Properties
  Accessible surface: 548.18  Positive charged surface: 314.175  Negative charged surface: 234.004  Volume: 307.875
  Hydrophobic surface: 396.119  Hydrophilic surface: 152.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03717652
PUBCHEM-ZINC06416567