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ENAMINE-ZINC03259654

 MMsINC code: MMs01335928
Type: Neutral
Formula: C19H22Cl2N4O2S
SMILES:   Clc1cc(Cl)ccc1NC(=O)c1sc(NCC)c(C(=O)N2CCCCC2)c1N
InChI:   InChI=1/C19H22Cl2N4O2S/c1-2-23-18-14(19(27)25-8-4-3-5-9-25)15(22)16(28-18)17(26)24-13-7-6-11(20)10-12(13)21/h6-7,10,23H,2-5,8-9,22H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=66.7162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.383 g/mol  logS: -5.58022  SlogP: 4.9473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785374  Sterimol/B1: 2.49947  Sterimol/B2: 4.0225  Sterimol/B3: 4.2535
  Sterimol/B4: 10.1303  Sterimol/L: 18.0273 
 
 Surface and Volume Properties
  Accessible surface: 678.87  Positive charged surface: 377.991  Negative charged surface: 300.879  Volume: 382.5
  Hydrophobic surface: 556.638  Hydrophilic surface: 122.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.