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OAKWOOD-ZINC02505595

 MMsINC code: MMs02543734
Type: Ionized
Formula: C25H22NO4S-
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)/p-1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -7.02015  SlogP: 4.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077501  Sterimol/B1: 3.3715  Sterimol/B2: 4.80433  Sterimol/B3: 6.35352
  Sterimol/B4: 7.12706  Sterimol/L: 20.4945 
 
 Surface and Volume Properties
  Accessible surface: 729.787  Positive charged surface: 372.481  Negative charged surface: 347.093  Volume: 411.875
  Hydrophobic surface: 557.184  Hydrophilic surface: 172.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02543733
OAKWOOD-ZINC02505595