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ASINEX-ZINC04736102

 MMsINC code: MMs00367821
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nnc(n1C(C)C)-c1occc1
InChI:   InChI=1/C19H21N5O3S/c1-12(2)24-18(16-5-4-10-27-16)22-23-19(24)28-11-17(26)21-15-8-6-14(7-9-15)20-13(3)25/h4-10,12H,11H2,1-3H3,(H,20,25)(H,21,26)

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Potential Energy
Epot(MMFF94)=87.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -6.61394  SlogP: 3.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227368  Sterimol/B1: 2.39412  Sterimol/B2: 2.54005  Sterimol/B3: 4.81014
  Sterimol/B4: 6.74098  Sterimol/L: 22.7689 
 
 Surface and Volume Properties
  Accessible surface: 681.307  Positive charged surface: 397.475  Negative charged surface: 283.833  Volume: 367.75
  Hydrophobic surface: 491.085  Hydrophilic surface: 190.222
 
 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.