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IBS-ZINC02388820

 MMsINC code: MMs01848793
Type: Neutral
Formula: C23H24N4O2S
SMILES:   s1c2c(ncnc2NCC(O)C)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C23H24N4O2S/c1-13(28)10-24-21-20-19(25-12-26-21)17-15-9-23(2,3)29-11-16(15)18(27-22(17)30-20)14-7-5-4-6-8-14/h4-8,12-13,28H,9-11H2,1-3H3,(H,24,25,26)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=115.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -6.69207  SlogP: 4.81687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322011  Sterimol/B1: 3.10292  Sterimol/B2: 3.4169  Sterimol/B3: 5.74375
  Sterimol/B4: 7.13519  Sterimol/L: 18.8632 
 
 Surface and Volume Properties
  Accessible surface: 689.575  Positive charged surface: 454.879  Negative charged surface: 227.035  Volume: 395.375
  Hydrophobic surface: 475.041  Hydrophilic surface: 214.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.