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PUBCHEM-ZINC01487090

 MMsINC code: MMs02812195
Type: Neutral
Formula: C21H26N2O2S
SMILES:   S(C=1N(CC2CC=CC2)C(=O)NC(=O)C=1C(C)C)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H26N2O2S/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.517 g/mol  logS: -5.96762  SlogP: 4.78114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30478  Sterimol/B1: 2.07247  Sterimol/B2: 6.38741  Sterimol/B3: 6.67604
  Sterimol/B4: 6.77481  Sterimol/L: 13.6394 
 
 Surface and Volume Properties
  Accessible surface: 613.411  Positive charged surface: 388.462  Negative charged surface: 224.95  Volume: 365.75
  Hydrophobic surface: 435.302  Hydrophilic surface: 178.109
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.