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IFLAB-ZINC01130534

 MMsINC code: MMs01983401
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)C(Oc2cccc(C)c2C)C)cc1
InChI:   InChI=1/C21H22N4O4S/c1-14-6-4-7-19(15(14)2)29-16(3)20(26)24-17-8-10-18(11-9-17)30(27,28)25-21-22-12-5-13-23-21/h4-13,16H,1-3H3,(H,24,26)(H,22,23,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.55973  SlogP: 3.30024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455436  Sterimol/B1: 3.14253  Sterimol/B2: 4.41053  Sterimol/B3: 5.02035
  Sterimol/B4: 5.61707  Sterimol/L: 20.5635 
 
 Surface and Volume Properties
  Accessible surface: 692.607  Positive charged surface: 415.101  Negative charged surface: 277.505  Volume: 383.25
  Hydrophobic surface: 522.528  Hydrophilic surface: 170.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.