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ENAMINE-ZINC03295409

 MMsINC code: MMs01355573
Type: Neutral
Formula: C22H24N4O5S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)CCN1C(=O)C2C(CCCC2)C1=O
InChI:   InChI=1/C22H24N4O5S2/c1-31-20(30)14-8-6-13(7-9-14)12-32-22-25-24-21(33-22)23-17(27)10-11-26-18(28)15-4-2-3-5-16(15)19(26)29/h6-9,15-16H,2-5,10-12H2,1H3,(H,23,24,27)/t15-,16+

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Potential Energy
Epot(MMFF94)=49.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.589 g/mol  logS: -6.87838  SlogP: 3.3872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188456  Sterimol/B1: 3.03111  Sterimol/B2: 3.48277  Sterimol/B3: 5.09965
  Sterimol/B4: 5.16475  Sterimol/L: 26.8621 
 
 Surface and Volume Properties
  Accessible surface: 794.657  Positive charged surface: 490.138  Negative charged surface: 304.519  Volume: 429.5
  Hydrophobic surface: 556.364  Hydrophilic surface: 238.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.