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CHEMDIV-ZINC02272792

 MMsINC code: MMs00872817
Type: Neutral
Formula: C25H26N4O2S
SMILES:   s1c2c(ncnc2NCC2OCCC2)c2c3CC(OCc3c(nc12)-c1ccccc1)(C)C
InChI:   InChI=1/C25H26N4O2S/c1-25(2)11-17-18(13-31-25)20(15-7-4-3-5-8-15)29-24-19(17)21-22(32-24)23(28-14-27-21)26-12-16-9-6-10-30-16/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,26,27,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=123.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.575 g/mol  logS: -7.26242  SlogP: 5.61507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278821  Sterimol/B1: 2.02233  Sterimol/B2: 3.65611  Sterimol/B3: 4.56248
  Sterimol/B4: 9.46002  Sterimol/L: 19.7284 
 
 Surface and Volume Properties
  Accessible surface: 721.749  Positive charged surface: 502.566  Negative charged surface: 212.02  Volume: 420.75
  Hydrophobic surface: 563.78  Hydrophilic surface: 157.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.