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CHEMDIV-ZINC05189835

 MMsINC code: MMs00994788
Type: Neutral
Formula: C25H24N2O2S
SMILES:   S(Cc1ccccc1)CC(N1Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H24N2O2S/c1-18-11-13-21(14-12-18)26-24(28)23(17-30-16-19-7-3-2-4-8-19)27-15-20-9-5-6-10-22(20)25(27)29/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.545 g/mol  logS: -6.77755  SlogP: 5.42432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615082  Sterimol/B1: 3.26289  Sterimol/B2: 4.47897  Sterimol/B3: 4.59736
  Sterimol/B4: 9.3233  Sterimol/L: 19.5839 
 
 Surface and Volume Properties
  Accessible surface: 746.762  Positive charged surface: 441.507  Negative charged surface: 305.255  Volume: 408.25
  Hydrophobic surface: 668.045  Hydrophilic surface: 78.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.