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IBS-ZINC02210118

 MMsINC code: MMs01803785
Type: Neutral
Formula: C24H26N4S
SMILES:   s1c2c(ncnc2NCCc2ccccc2)c2c3c(CCC3)c(nc12)CCCC
InChI:   InChI=1/C24H26N4S/c1-2-3-12-19-17-10-7-11-18(17)20-21-22(29-24(20)28-19)23(27-15-26-21)25-14-13-16-8-5-4-6-9-16/h4-6,8-9,15H,2-3,7,10-14H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=67.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.566 g/mol  logS: -7.64027  SlogP: 5.72528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294371  Sterimol/B1: 2.23988  Sterimol/B2: 2.70125  Sterimol/B3: 4.66284
  Sterimol/B4: 8.49377  Sterimol/L: 22.1635 
 
 Surface and Volume Properties
  Accessible surface: 724.488  Positive charged surface: 491.926  Negative charged surface: 226.836  Volume: 401.625
  Hydrophobic surface: 606.351  Hydrophilic surface: 118.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.