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IFLAB-ZINC04275159

 MMsINC code: MMs02033884
Type: Neutral
Formula: C20H22N2O4S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(OC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C20H22N2O4S/c1-13(23)22-11-10-15-16(12-22)27-19(18(15)20(25)26-2)21-17(24)9-8-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.02929  SlogP: 3.27694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039297  Sterimol/B1: 2.05765  Sterimol/B2: 3.04621  Sterimol/B3: 4.29229
  Sterimol/B4: 9.95958  Sterimol/L: 19.6469 
 
 Surface and Volume Properties
  Accessible surface: 661.407  Positive charged surface: 429.014  Negative charged surface: 232.393  Volume: 358.25
  Hydrophobic surface: 554.069  Hydrophilic surface: 107.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.