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IFLAB-ZINC02724859

 MMsINC code: MMs02002975
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S1(=O)Cc2c(nn(C(C)(C)C)c2NC(=O)C(CC)c2ccccc2)C1
InChI:   InChI=1/C19H25N3O2S/c1-5-14(13-9-7-6-8-10-13)18(23)20-17-15-11-25(24)12-16(15)21-22(17)19(2,3)4/h6-10,14H,5,11-12H2,1-4H3,(H,20,23)/t14-,25+/m0/s1

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Potential Energy
Epot(MMFF94)=116.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.2658  SlogP: 4.377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132232  Sterimol/B1: 2.32112  Sterimol/B2: 2.50995  Sterimol/B3: 5.65217
  Sterimol/B4: 8.95496  Sterimol/L: 14.7497 
 
 Surface and Volume Properties
  Accessible surface: 605.211  Positive charged surface: 398.773  Negative charged surface: 206.438  Volume: 350
  Hydrophobic surface: 462.416  Hydrophilic surface: 142.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.