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NCID-ZINC01624808

 MMsINC code: MMs02271765
Type: Tautomer
Formula: C16H20ClN3S
SMILES:   Clc1c2CN(CC=C(C)C)C(CN3c2c(NC3=S)cc1)C
InChI:   InChI=1/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.541 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: 0.0770366  Sterimol/B1: 2.33554  Sterimol/B2: 3.22967  Sterimol/B3: 3.50499
  Sterimol/B4: 8.94353  Sterimol/L: 13.9848 
 
 Surface and Volume Properties
  Accessible surface: 526.032  Positive charged surface: 297.73  Negative charged surface: 228.302  Volume: 302
  Hydrophobic surface: 390.988  Hydrophilic surface: 135.044
 
 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:


MMs02271764
NCID-ZINC01624808