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ENAMINE-ZINC03534862

 MMsINC code: MMs01495674
Type: Neutral
Formula: C20H22N4O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1Cc1occc1)-c1ccccc1
InChI:   InChI=1/C20H22N4O2S/c25-18(21-16-9-4-5-10-16)14-27-20-23-22-19(15-7-2-1-3-8-15)24(20)13-17-11-6-12-26-17/h1-3,6-8,11-12,16H,4-5,9-10,13-14H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.488 g/mol  logS: -6.83415  SlogP: 4.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334855  Sterimol/B1: 3.50701  Sterimol/B2: 3.51018  Sterimol/B3: 3.51728
  Sterimol/B4: 8.11631  Sterimol/L: 19.8775 
 
 Surface and Volume Properties
  Accessible surface: 663.829  Positive charged surface: 404.379  Negative charged surface: 259.45  Volume: 364.5
  Hydrophobic surface: 551.786  Hydrophilic surface: 112.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.