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CHEMDIV-ZINC03638487

 MMsINC code: MMs00912843
Type: Neutral
Formula: C25H28N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)Cc1ccc(cc1)C
InChI:   InChI=1/C25H28N2O2S/c1-18-7-9-20(10-8-18)16-27-22-15-21(11-12-23(22)30-17-24(27)28)25(29)26-14-13-19-5-3-2-4-6-19/h5,7-12,15H,2-4,6,13-14,16-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.577 g/mol  logS: -7.00652  SlogP: 5.52062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506646  Sterimol/B1: 2.31659  Sterimol/B2: 3.25976  Sterimol/B3: 5.05365
  Sterimol/B4: 10.2407  Sterimol/L: 19.1719 
 
 Surface and Volume Properties
  Accessible surface: 724.177  Positive charged surface: 461.738  Negative charged surface: 262.439  Volume: 416.25
  Hydrophobic surface: 591.447  Hydrophilic surface: 132.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.