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ENAMINE-ZINC00664050

 MMsINC code: MMs01234867
Type: Neutral
Formula: C19H25ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2C(CCCC2C)C)n1CC
InChI:   InChI=1/C19H25ClN4OS/c1-4-23-18(15-8-10-16(20)11-9-15)21-22-19(23)26-12-17(25)24-13(2)6-5-7-14(24)3/h8-11,13-14H,4-7,12H2,1-3H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=96.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.955 g/mol  logS: -6.72284  SlogP: 4.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367209  Sterimol/B1: 2.47272  Sterimol/B2: 3.22386  Sterimol/B3: 4.34905
  Sterimol/B4: 7.29701  Sterimol/L: 19.7693 
 
 Surface and Volume Properties
  Accessible surface: 651.438  Positive charged surface: 378.156  Negative charged surface: 273.281  Volume: 367.75
  Hydrophobic surface: 511.933  Hydrophilic surface: 139.505
 
 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.