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ASINEX-ZINC04848360

 MMsINC code: MMs00378744
Type: Neutral
Formula: C19H30N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)C1CCCCC1
InChI:   InChI=1/C19H30N4O3S/c1-19(2,3)22-16(25)13-23(14-7-5-4-6-8-14)17(26)10-9-15(24)21-18-20-11-12-27-18/h11-12,14H,4-10,13H2,1-3H3,(H,22,25)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=67.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.54 g/mol  logS: -3.5141  SlogP: 2.9378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074776  Sterimol/B1: 2.16042  Sterimol/B2: 3.12583  Sterimol/B3: 4.60892
  Sterimol/B4: 9.75893  Sterimol/L: 19.2174 
 
 Surface and Volume Properties
  Accessible surface: 685.675  Positive charged surface: 482.834  Negative charged surface: 202.841  Volume: 382.625
  Hydrophobic surface: 509.504  Hydrophilic surface: 176.171
 
 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.