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IFLAB-ZINC04315922

 MMsINC code: MMs02039821
Type: Neutral
Formula: C20H18N4O4S
SMILES:   S(CCNC(=O)C(=O)Nc1cc2OCOc2cc1)c1[nH]cc(n1)-c1ccccc1
InChI:   InChI=1/C20H18N4O4S/c25-18(19(26)23-14-6-7-16-17(10-14)28-12-27-16)21-8-9-29-20-22-11-15(24-20)13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,25)(H,22,24)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -6.13152  SlogP: 2.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115091  Sterimol/B1: 2.51729  Sterimol/B2: 2.65622  Sterimol/B3: 3.6441
  Sterimol/B4: 9.09152  Sterimol/L: 20.3695 
 
 Surface and Volume Properties
  Accessible surface: 694.731  Positive charged surface: 419.607  Negative charged surface: 275.123  Volume: 365.625
  Hydrophobic surface: 442.026  Hydrophilic surface: 252.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.