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CHEMDIV-ZINC04929892

 MMsINC code: MMs00969569
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)C(C)C)c1nc[nH]c1
InChI:   InChI=1/C18H24N4O3S/c1-13(2)14-3-5-16(6-4-14)21-18(23)15-7-9-22(10-8-15)26(24,25)17-11-19-12-20-17/h3-6,11-13,15H,7-10H2,1-2H3,(H,19,20)(H,21,23)

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Potential Energy
Epot(MMFF94)=80.3511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -4.02357  SlogP: 2.5725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374082  Sterimol/B1: 2.47824  Sterimol/B2: 3.32744  Sterimol/B3: 4.22481
  Sterimol/B4: 4.99563  Sterimol/L: 20.5663 
 
 Surface and Volume Properties
  Accessible surface: 641.019  Positive charged surface: 436.866  Negative charged surface: 204.154  Volume: 346.125
  Hydrophobic surface: 452.351  Hydrophilic surface: 188.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.