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NCID-ZINC01873065

 MMsINC code: MMs02376980
Type: Neutral
Formula: C30H27NO3S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(NC(=O)C(c1ccccc1)c1ccccc1)C(O)=O
InChI:   InChI=1/C30H27NO3S/c32-29(27(22-13-5-1-6-14-22)23-15-7-2-8-16-23)31-26(30(33)34)21-35-28(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26-28H,21H2,(H,31,32)(H,33,34)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.616 g/mol  logS: -7.75846  SlogP: 6.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204422  Sterimol/B1: 3.44296  Sterimol/B2: 4.99735  Sterimol/B3: 6.61333
  Sterimol/B4: 7.67586  Sterimol/L: 17.3848 
 
 Surface and Volume Properties
  Accessible surface: 747.307  Positive charged surface: 420.822  Negative charged surface: 326.485  Volume: 472.875
  Hydrophobic surface: 627.863  Hydrophilic surface: 119.444
 
 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: 0
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Ions/Tautomers related molecules


MMs02376981
NCID-ZINC01873065