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ASINEX-ZINC04735975

 MMsINC code: MMs00367718
Type: Neutral
Formula: C19H25N5O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C19H25N5O2S/c1-13(20-18(26)14-8-4-3-5-9-14)17-22-23-19(24(17)2)27-12-16(25)21-15-10-6-7-11-15/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,26)(H,21,25)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=49.3991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -4.70208  SlogP: 2.9117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344719  Sterimol/B1: 2.36604  Sterimol/B2: 2.73678  Sterimol/B3: 5.45977
  Sterimol/B4: 8.14617  Sterimol/L: 21.449 
 
 Surface and Volume Properties
  Accessible surface: 698.32  Positive charged surface: 452.496  Negative charged surface: 245.824  Volume: 374.25
  Hydrophobic surface: 532.693  Hydrophilic surface: 165.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.