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ENAMINE-ZINC03534737

 MMsINC code: MMs01495631
Type: Neutral
Formula: C20H25ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2C(CCCC2C)C)n1CC=C
InChI:   InChI=1/C20H25ClN4OS/c1-4-12-24-19(16-8-10-17(21)11-9-16)22-23-20(24)27-13-18(26)25-14(2)6-5-7-15(25)3/h4,8-11,14-15H,1,5-7,12-13H2,2-3H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=108.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.966 g/mol  logS: -6.89186  SlogP: 4.9325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401557  Sterimol/B1: 2.12778  Sterimol/B2: 3.79098  Sterimol/B3: 5.47777
  Sterimol/B4: 6.23632  Sterimol/L: 19.8083 
 
 Surface and Volume Properties
  Accessible surface: 660.515  Positive charged surface: 372.062  Negative charged surface: 288.452  Volume: 383.5
  Hydrophobic surface: 492.174  Hydrophilic surface: 168.341
 
 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.