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ASINEX-ZINC01365900

 MMsINC code: MMs00248738
Type: Neutral
Formula: C19H23N3O3S2
SMILES:   s1cc(nc1NC(=O)C1CCCCC1)-c1cc2CCN(S(=O)(=O)C)c2cc1
InChI:   InChI=1/C19H23N3O3S2/c1-27(24,25)22-10-9-15-11-14(7-8-17(15)22)16-12-26-19(20-16)21-18(23)13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=65.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.543 g/mol  logS: -5.40547  SlogP: 3.65097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202362  Sterimol/B1: 2.14506  Sterimol/B2: 4.22007  Sterimol/B3: 4.2455
  Sterimol/B4: 5.15492  Sterimol/L: 20.6505 
 
 Surface and Volume Properties
  Accessible surface: 657.006  Positive charged surface: 406.804  Negative charged surface: 250.202  Volume: 362.875
  Hydrophobic surface: 537.67  Hydrophilic surface: 119.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.