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IBS-ZINC02425976

 MMsINC code: MMs01860112
Type: Neutral
Formula: C25H27N5O2S
SMILES:   s1c2c(ncnc2N(Cc2ccccc2)CCO)c2c3c(CCC3)c(nc12)N1CCOCC1
InChI:   InChI=1/C25H27N5O2S/c31-12-9-30(15-17-5-2-1-3-6-17)24-22-21(26-16-27-24)20-18-7-4-8-19(18)23(28-25(20)33-22)29-10-13-32-14-11-29/h1-3,5-6,16,31H,4,7-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.59 g/mol  logS: -6.49176  SlogP: 3.83004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825233  Sterimol/B1: 2.70538  Sterimol/B2: 2.72927  Sterimol/B3: 5.72285
  Sterimol/B4: 8.78559  Sterimol/L: 18.2861 
 
 Surface and Volume Properties
  Accessible surface: 735.185  Positive charged surface: 558.238  Negative charged surface: 170.439  Volume: 432.5
  Hydrophobic surface: 601.988  Hydrophilic surface: 133.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.