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ENAMINE-ZINC03440070

 MMsINC code: MMs01443443
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H20N4O5S/c25-20(19-15-3-1-2-4-16(15)21-22-19)23-7-9-24(10-8-23)30(26,27)14-5-6-17-18(13-14)29-12-11-28-17/h1-6,13H,7-12H2,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -3.967  SlogP: 1.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100542  Sterimol/B1: 2.47613  Sterimol/B2: 2.86716  Sterimol/B3: 5.70214
  Sterimol/B4: 6.48563  Sterimol/L: 19.264 
 
 Surface and Volume Properties
  Accessible surface: 653.257  Positive charged surface: 424.959  Negative charged surface: 222.454  Volume: 368.5
  Hydrophobic surface: 503.379  Hydrophilic surface: 149.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.