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CHEMDIV-ZINC06819229

 MMsINC code: MMs01042747
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(n(c1)C)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-10-16(2)13-23(12-15)21(25)20-11-18(14-22(20)3)28(26,27)24-9-8-17-6-4-5-7-19(17)24/h4-7,11,14-16H,8-10,12-13H2,1-3H3/t15-,16+

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Potential Energy
Epot(MMFF94)=109.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -2.99415  SlogP: 3.25377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122372  Sterimol/B1: 2.27593  Sterimol/B2: 3.59832  Sterimol/B3: 5.92115
  Sterimol/B4: 8.2939  Sterimol/L: 16.7349 
 
 Surface and Volume Properties
  Accessible surface: 656.072  Positive charged surface: 444.205  Negative charged surface: 211.867  Volume: 381.125
  Hydrophobic surface: 518.827  Hydrophilic surface: 137.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.