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ENAMINE-ZINC03362503

 MMsINC code: MMs01396617
Type: Neutral
Formula: C19H18ClN3O3S
SMILES:   Clc1ccccc1C(=O)NCCC(=O)Nc1sc2cc(OCC)ccc2n1
InChI:   InChI=1/C19H18ClN3O3S/c1-2-26-12-7-8-15-16(11-12)27-19(22-15)23-17(24)9-10-21-18(25)13-5-3-4-6-14(13)20/h3-8,11H,2,9-10H2,1H3,(H,21,25)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=68.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.89 g/mol  logS: -5.80809  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00349273  Sterimol/B1: 2.37535  Sterimol/B2: 2.37649  Sterimol/B3: 4.75604
  Sterimol/B4: 5.46919  Sterimol/L: 23.7908 
 
 Surface and Volume Properties
  Accessible surface: 683.509  Positive charged surface: 387.654  Negative charged surface: 295.855  Volume: 356.5
  Hydrophobic surface: 544.7  Hydrophilic surface: 138.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.