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NCID-ZINC01625281

 MMsINC code: MMs02272067
Type: Tautomer
Formula: C16H20ClN3S
SMILES:   Clc1cc2CN(CC=C(C)C)C(CN3c2c(NC3=S)c1)C
InChI:   InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -5.19296  SlogP: 4.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206316  Sterimol/B1: 2.42244  Sterimol/B2: 2.90748  Sterimol/B3: 5.31823
  Sterimol/B4: 10.0739  Sterimol/L: 12.5869 
 
 Surface and Volume Properties
  Accessible surface: 538.095  Positive charged surface: 296.513  Negative charged surface: 241.583  Volume: 304
  Hydrophobic surface: 398.145  Hydrophilic surface: 139.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02272066
NCID-ZINC01625281