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ENAMINE-ZINC03534736

 MMsINC code: MMs01495630
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-/m1/s1

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Potential Energy
Epot(MMFF94)=110.881 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: 0.0353252  Sterimol/B1: 2.43912  Sterimol/B2: 2.85506  Sterimol/B3: 4.56549
  Sterimol/B4: 7.1772  Sterimol/L: 19.8332 
 
 Surface and Volume Properties
  Accessible surface: 659.145  Positive charged surface: 371.87  Negative charged surface: 287.275  Volume: 383.875
  Hydrophobic surface: 492.606  Hydrophilic surface: 166.539
 
 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.