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ASINEX-ZINC04848354

 MMsINC code: MMs00378738
Type: Neutral
Formula: C20H26N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C20H26N4O3S/c1-20(2,3)23-17(26)14-24(13-15-7-5-4-6-8-15)18(27)10-9-16(25)22-19-21-11-12-28-19/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,26)(H,21,22,25)

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Potential Energy
Epot(MMFF94)=80.4171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.519 g/mol  logS: -3.81086  SlogP: 3.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490371  Sterimol/B1: 2.20993  Sterimol/B2: 3.28978  Sterimol/B3: 3.58907
  Sterimol/B4: 10.687  Sterimol/L: 19.3283 
 
 Surface and Volume Properties
  Accessible surface: 694.287  Positive charged surface: 448.159  Negative charged surface: 246.128  Volume: 384.5
  Hydrophobic surface: 512.713  Hydrophilic surface: 181.574
 
 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.