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PUBCHEM-ZINC05884932

 MMsINC code: MMs03428359
Type: Neutral
Formula: C22H24N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C(Cc2ccccc2)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C22H24N2OS/c1-3-16(2)26-22-23-20(15-18-12-8-5-9-13-18)19(21(25)24-22)14-17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3,(H,23,24,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.513 g/mol  logS: -6.53776  SlogP: 4.74334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155772  Sterimol/B1: 3.15447  Sterimol/B2: 3.86993  Sterimol/B3: 5.11186
  Sterimol/B4: 8.63597  Sterimol/L: 15.8245 
 
 Surface and Volume Properties
  Accessible surface: 622.504  Positive charged surface: 366.299  Negative charged surface: 256.206  Volume: 364.5
  Hydrophobic surface: 492.283  Hydrophilic surface: 130.221
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.