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CHEMBRIDGE-ZINC00943768

 MMsINC code: MMs00646668
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c(nnc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C)C(C)C
InChI:   InChI=1/C19H22N4O3S/c1-10(2)9-14(15(24)20-19-22-21-16(27-19)11(3)4)23-17(25)12-7-5-6-8-13(12)18(23)26/h5-8,10-11,14H,9H2,1-4H3,(H,20,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.82462  SlogP: 3.3109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814102  Sterimol/B1: 2.57209  Sterimol/B2: 3.1198  Sterimol/B3: 5.01017
  Sterimol/B4: 9.15879  Sterimol/L: 17.1924 
 
 Surface and Volume Properties
  Accessible surface: 650.697  Positive charged surface: 367.636  Negative charged surface: 283.061  Volume: 357
  Hydrophobic surface: 446.105  Hydrophilic surface: 204.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.