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IFLAB-ZINC01085379

 MMsINC code: MMs01983169
Type: Neutral
Formula: C20H20N4O5S
SMILES:   S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2cc(ccc2)C)cc1
InChI:   InChI=1/C20H20N4O5S/c1-13-5-4-6-14(11-13)19(25)21-15-7-9-16(10-8-15)30(26,27)24-17-12-18(28-2)23-20(22-17)29-3/h4-12H,1-3H3,(H,21,25)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=40.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.469 g/mol  logS: -5.71851  SlogP: 2.85532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523222  Sterimol/B1: 3.65499  Sterimol/B2: 4.6178  Sterimol/B3: 5.21467
  Sterimol/B4: 6.17569  Sterimol/L: 19.8817 
 
 Surface and Volume Properties
  Accessible surface: 692.154  Positive charged surface: 435.842  Negative charged surface: 256.312  Volume: 378.25
  Hydrophobic surface: 524.342  Hydrophilic surface: 167.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.