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ASINEX-ZINC04967492

 MMsINC code: MMs00416318
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-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8427 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: 0.0436264  Sterimol/B1: 2.55724  Sterimol/B2: 2.55816  Sterimol/B3: 4.6279
  Sterimol/B4: 7.00137  Sterimol/L: 23.1561 
 
 Surface and Volume Properties
  Accessible surface: 697.594  Positive charged surface: 486.618  Negative charged surface: 210.976  Volume: 379.75
  Hydrophobic surface: 529.468  Hydrophilic surface: 168.126
 
 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.