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IBS-ZINC02372988

 MMsINC code: MMs01846389
Type: Neutral
Formula: C23H21N5O2S
SMILES:   s1cccc1C1CC(=O)c2c(nc(nc2)Nc2nc(c3cc(OCC)ccc3n2)C)C1
InChI:   InChI=1/C23H21N5O2S/c1-3-30-15-6-7-18-16(11-15)13(2)25-23(26-18)28-22-24-12-17-19(27-22)9-14(10-20(17)29)21-5-4-8-31-21/h4-8,11-12,14H,3,9-10H2,1-2H3,(H,24,25,26,27,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.52 g/mol  logS: -6.58628  SlogP: 4.84469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135846  Sterimol/B1: 3.07141  Sterimol/B2: 3.51192  Sterimol/B3: 3.71848
  Sterimol/B4: 8.12031  Sterimol/L: 22.6311 
 
 Surface and Volume Properties
  Accessible surface: 709.706  Positive charged surface: 442.012  Negative charged surface: 262.158  Volume: 397.875
  Hydrophobic surface: 552.593  Hydrophilic surface: 157.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.