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PUBCHEM-ZINC00326675

 MMsINC code: MMs02655193
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CC1c1ccccc1)CC)C
InChI:   InChI=1/C18H21N3O2S/c1-3-21(10-16(22)20-18-19-12(2)11-24-18)17(23)15-9-14(15)13-7-5-4-6-8-13/h4-8,11,14-15H,3,9-10H2,1-2H3,(H,19,20,22)/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.6094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.57654  SlogP: 3.04222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102636  Sterimol/B1: 2.48119  Sterimol/B2: 2.69517  Sterimol/B3: 5.20787
  Sterimol/B4: 10.1999  Sterimol/L: 16.2546 
 
 Surface and Volume Properties
  Accessible surface: 611.938  Positive charged surface: 382.395  Negative charged surface: 229.543  Volume: 330.875
  Hydrophobic surface: 499.653  Hydrophilic surface: 112.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.