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PUBCHEM-ZINC06416566

 MMsINC code: MMs03717650
Type: Neutral
Formula: C16H19ClN3S+
SMILES:   Clc1cc2CN(CC=C(C)C)C(C=[N+]3c2c(NC3=S)c1)C
InChI:   InChI=1/C16H18ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-8,11H,5,9H2,1-3H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.45 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: 0.0758732  Sterimol/B1: 2.36651  Sterimol/B2: 3.17944  Sterimol/B3: 3.38067
  Sterimol/B4: 10.1604  Sterimol/L: 13.7169 
 
 Surface and Volume Properties
  Accessible surface: 540.134  Positive charged surface: 294.034  Negative charged surface: 246.1  Volume: 298.375
  Hydrophobic surface: 384.325  Hydrophilic surface: 155.809
 
 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


MMs03717651
PUBCHEM-ZINC06416566