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ASINEX-ZINC04967489

 MMsINC code: MMs00416315
Type: Neutral
Formula: C19H29N3O4S
SMILES:   s1ccnc1NC(=O)CCCC(OC(C(C)C)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C19H29N3O4S/c1-13(2)17(18(25)21-14-7-4-3-5-8-14)26-16(24)10-6-9-15(23)22-19-20-11-12-27-19/h11-14,17H,3-10H2,1-2H3,(H,21,25)(H,20,22,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.524 g/mol  logS: -3.80658  SlogP: 3.2686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366014  Sterimol/B1: 2.57055  Sterimol/B2: 3.14378  Sterimol/B3: 4.18236
  Sterimol/B4: 7.84945  Sterimol/L: 22.9033 
 
 Surface and Volume Properties
  Accessible surface: 704.483  Positive charged surface: 493.926  Negative charged surface: 210.557  Volume: 378.25
  Hydrophobic surface: 541.068  Hydrophilic surface: 163.415
 
 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.