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ENAMINE-ZINC03592509

 MMsINC code: MMs01519153
Type: Neutral
Formula: C20H25ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2CC(CC(C2)C)C)n1CC=C
InChI:   InChI=1/C20H25ClN4OS/c1-4-9-25-19(16-5-7-17(21)8-6-16)22-23-20(25)27-13-18(26)24-11-14(2)10-15(3)12-24/h4-8,14-15H,1,9-13H2,2-3H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.966 g/mol  logS: -6.64098  SlogP: 4.6475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390405  Sterimol/B1: 2.23267  Sterimol/B2: 2.58694  Sterimol/B3: 4.54713
  Sterimol/B4: 7.88067  Sterimol/L: 19.6857 
 
 Surface and Volume Properties
  Accessible surface: 671.069  Positive charged surface: 381.427  Negative charged surface: 289.642  Volume: 385.75
  Hydrophobic surface: 488.75  Hydrophilic surface: 182.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.