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ENAMINE-ZINC03468567

 MMsINC code: MMs01460540
Type: Neutral
Formula: C25H26N2O5S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C25H26N2O5S/c1-3-27(22-12-8-5-9-13-22)33(30,31)23-16-14-21(15-17-23)25(29)32-18-24(28)26-19(2)20-10-6-4-7-11-20/h4-17,19H,3,18H2,1-2H3,(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.558 g/mol  logS: -6.09892  SlogP: 4.0315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527321  Sterimol/B1: 2.44463  Sterimol/B2: 2.95217  Sterimol/B3: 5.53903
  Sterimol/B4: 6.81068  Sterimol/L: 22.9074 
 
 Surface and Volume Properties
  Accessible surface: 764.465  Positive charged surface: 424.955  Negative charged surface: 339.51  Volume: 436.375
  Hydrophobic surface: 592.218  Hydrophilic surface: 172.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.