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CHEMBRIDGE-ZINC01112691

 MMsINC code: MMs00662283
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(C)c1ncc(cn1)\C=C\1/C(=O)N(CCc2cc(OC)c(OC)cc2)C(=O)NC/1=O
InChI:   InChI=1/C20H20N4O5S/c1-28-15-5-4-12(9-16(15)29-2)6-7-24-18(26)14(17(25)23-20(24)27)8-13-10-21-19(30-3)22-11-13/h4-5,8-11H,6-7H2,1-3H3,(H,23,25,27)/b14-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -5.16124  SlogP: 1.92017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188131  Sterimol/B1: 2.10388  Sterimol/B2: 2.58745  Sterimol/B3: 3.95241
  Sterimol/B4: 7.41139  Sterimol/L: 22.2868 
 
 Surface and Volume Properties
  Accessible surface: 691.577  Positive charged surface: 474.711  Negative charged surface: 216.866  Volume: 375.75
  Hydrophobic surface: 479.924  Hydrophilic surface: 211.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.