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ENAMINE-ZINC03314539

 MMsINC code: MMs01366057
Type: Neutral
Formula: C17H16Cl2N2O4S
SMILES:   Clc1cc(NC(=O)C(OC(=O)CNC(=O)c2sc(cc2)C)C)cc(Cl)c1
InChI:   InChI=1/C17H16Cl2N2O4S/c1-9-3-4-14(26-9)17(24)20-8-15(22)25-10(2)16(23)21-13-6-11(18)5-12(19)7-13/h3-7,10H,8H2,1-2H3,(H,20,24)(H,21,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.297 g/mol  logS: -5.85146  SlogP: 3.66352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0311166  Sterimol/B1: 2.34004  Sterimol/B2: 2.8668  Sterimol/B3: 5.20488
  Sterimol/B4: 6.67144  Sterimol/L: 21.8572 
 
 Surface and Volume Properties
  Accessible surface: 675.726  Positive charged surface: 299.199  Negative charged surface: 376.527  Volume: 349.75
  Hydrophobic surface: 531.256  Hydrophilic surface: 144.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.