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IBS-ZINC01812271

 MMsINC code: MMs01776357
Type: Neutral
Formula: C24H26N4S
SMILES:   s1c2c(ncnc2NCCCCCC)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C24H26N4S/c1-2-3-4-8-14-25-23-22-21(26-15-27-23)19-17-12-9-13-18(17)20(28-24(19)29-22)16-10-6-5-7-11-16/h5-7,10-11,15H,2-4,8-9,12-14H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=71.5698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.566 g/mol  logS: -8.73512  SlogP: 6.38734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118528  Sterimol/B1: 2.79883  Sterimol/B2: 3.10994  Sterimol/B3: 4.49691
  Sterimol/B4: 7.37775  Sterimol/L: 22.5403 
 
 Surface and Volume Properties
  Accessible surface: 714.467  Positive charged surface: 499.389  Negative charged surface: 205.662  Volume: 401.625
  Hydrophobic surface: 594.439  Hydrophilic surface: 120.028
 
 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.