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NCID-ZINC01611086

 MMsINC code: MMs02261808
Type: Neutral
Formula: C21H19N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(C)c2ccc3c(nccc3)c2O)cc1
InChI:   InChI=1/C21H19N5O3S/c1-14(18-10-5-15-4-2-11-22-19(15)20(18)27)25-16-6-8-17(9-7-16)30(28,29)26-21-23-12-3-13-24-21/h2-14,25,27H,1H3,(H,23,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.481 g/mol  logS: -4.66948  SlogP: 3.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769665  Sterimol/B1: 2.17295  Sterimol/B2: 3.2009  Sterimol/B3: 5.736
  Sterimol/B4: 7.45249  Sterimol/L: 17.6387 
 
 Surface and Volume Properties
  Accessible surface: 660.967  Positive charged surface: 405.335  Negative charged surface: 250.431  Volume: 373
  Hydrophobic surface: 468.544  Hydrophilic surface: 192.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.