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ASINEX-ZINC00928708

 MMsINC code: MMs00223667
Type: Neutral
Formula: C17H21N5O3S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H21N5O3S/c1-4-25-16(24)13-9-19-17(21-15(13)18)26-10-14(23)20-11-5-7-12(8-6-11)22(2)3/h5-9H,4,10H2,1-3H3,(H,20,23)(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=75.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.453 g/mol  logS: -4.5758  SlogP: 2.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101359  Sterimol/B1: 1.99268  Sterimol/B2: 2.82976  Sterimol/B3: 3.36056
  Sterimol/B4: 7.96938  Sterimol/L: 22.1071 
 
 Surface and Volume Properties
  Accessible surface: 669.563  Positive charged surface: 494.484  Negative charged surface: 175.079  Volume: 348.125
  Hydrophobic surface: 444.467  Hydrophilic surface: 225.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.