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OAKWOOD-ZINC02505595

 MMsINC code: MMs02543733
Type: Neutral
Formula: C25H23NO4S
SMILES:   S(C)c1ccc(cc1)C(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)CC(O)=O
InChI:   InChI=1/C25H23NO4S/c1-31-17-12-10-16(11-13-17)23(14-24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.528 g/mol  logS: -6.7597  SlogP: 5.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111748  Sterimol/B1: 2.12628  Sterimol/B2: 3.14346  Sterimol/B3: 6.73797
  Sterimol/B4: 7.90949  Sterimol/L: 19.6233 
 
 Surface and Volume Properties
  Accessible surface: 730.264  Positive charged surface: 394.045  Negative charged surface: 325.169  Volume: 410.25
  Hydrophobic surface: 561.294  Hydrophilic surface: 168.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02543734
OAKWOOD-ZINC02505595