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ASINEX-ZINC04848325

 MMsINC code: MMs00378711
Type: Neutral
Formula: C20H30N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC1OCCC1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C20H30N4O4S/c25-17(23-20-21-10-12-29-20)8-9-19(27)24(13-16-7-4-11-28-16)14-18(26)22-15-5-2-1-3-6-15/h10,12,15-16H,1-9,11,13-14H2,(H,22,26)(H,21,23,25)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=63.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.55 g/mol  logS: -3.22749  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594603  Sterimol/B1: 2.71901  Sterimol/B2: 3.95263  Sterimol/B3: 5.17453
  Sterimol/B4: 8.73418  Sterimol/L: 20.6452 
 
 Surface and Volume Properties
  Accessible surface: 730.042  Positive charged surface: 536.422  Negative charged surface: 193.62  Volume: 400.125
  Hydrophobic surface: 600.678  Hydrophilic surface: 129.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.