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NCID-ZINC05084781

 MMsINC code: MMs02438494
Type: Neutral
Formula: C28H32N2O3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C28H32N2O3S/c1-20(2)25(27(32)33-3)30-26(31)24(29)19-34-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,24-25H,19,29H2,1-3H3,(H,30,31)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.641 g/mol  logS: -6.88897  SlogP: 4.6643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168464  Sterimol/B1: 4.01528  Sterimol/B2: 4.57616  Sterimol/B3: 5.968
  Sterimol/B4: 7.52834  Sterimol/L: 19.207 
 
 Surface and Volume Properties
  Accessible surface: 755.759  Positive charged surface: 487.186  Negative charged surface: 268.573  Volume: 472.875
  Hydrophobic surface: 607.526  Hydrophilic surface: 148.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.