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PUBCHEM-ZINC06424912

 MMsINC code: MMs03724531
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1cccc1\C=C\CN1C(Sc2cc(cc(c2)C)C)=C(CC)C(=O)NC1=O
InChI:   InChI=1/C21H22N2O2S2/c1-4-18-19(24)22-21(25)23(9-5-7-16-8-6-10-26-16)20(18)27-17-12-14(2)11-15(3)13-17/h5-8,10-13H,4,9H2,1-3H3,(H,22,24,25)/b7-5+

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Potential Energy
Epot(MMFF94)=42.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -7.03796  SlogP: 5.34384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271662  Sterimol/B1: 2.51302  Sterimol/B2: 3.17183  Sterimol/B3: 7.68575
  Sterimol/B4: 9.57568  Sterimol/L: 15.58 
 
 Surface and Volume Properties
  Accessible surface: 658.176  Positive charged surface: 352.546  Negative charged surface: 305.629  Volume: 374.625
  Hydrophobic surface: 508.293  Hydrophilic surface: 149.883
 
 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.