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CHEMDIV-ZINC03021100

 MMsINC code: MMs00902866
Type: Neutral
Formula: C30H29N3O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)C)c1ncccc1C(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H29N3O2S/c1-21(2)22-15-17-25(18-16-22)32-27(34)20-36-30-26(14-9-19-31-30)29(35)33-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-19,21,28H,20H2,1-2H3,(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.647 g/mol  logS: -8.64212  SlogP: 6.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608011  Sterimol/B1: 4.79745  Sterimol/B2: 5.16216  Sterimol/B3: 5.75815
  Sterimol/B4: 8.23873  Sterimol/L: 23.0816 
 
 Surface and Volume Properties
  Accessible surface: 844.771  Positive charged surface: 517.867  Negative charged surface: 326.903  Volume: 489.5
  Hydrophobic surface: 708.461  Hydrophilic surface: 136.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.