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ENAMINE-ZINC03446279

 MMsINC code: MMs01447621
Type: Neutral
Formula: C17H17ClN2O3S
SMILES:   Clc1cc(NC(=O)C2N(CCC2)C(=O)c2sccc2)c(OC)cc1
InChI:   InChI=1/C17H17ClN2O3S/c1-23-14-7-6-11(18)10-12(14)19-16(21)13-4-2-8-20(13)17(22)15-5-3-9-24-15/h3,5-7,9-10,13H,2,4,8H2,1H3,(H,19,21)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=109.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.853 g/mol  logS: -4.56517  SlogP: 3.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131009  Sterimol/B1: 2.43662  Sterimol/B2: 4.85077  Sterimol/B3: 5.1444
  Sterimol/B4: 7.83954  Sterimol/L: 16.0612 
 
 Surface and Volume Properties
  Accessible surface: 600.931  Positive charged surface: 337.924  Negative charged surface: 263.007  Volume: 321.5
  Hydrophobic surface: 541.001  Hydrophilic surface: 59.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.