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IBS-ZINC01254677

 MMsINC code: MMs01764585
Type: Neutral
Formula: C23H22N4OS
SMILES:   s1c2c(ncnc2NCC2OCCC2)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C23H22N4OS/c1-2-6-14(7-3-1)19-17-10-4-9-16(17)18-20-21(29-23(18)27-19)22(26-13-25-20)24-12-15-8-5-11-28-15/h1-3,6-7,13,15H,4-5,8-12H2,(H,24,25,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.522 g/mol  logS: -7.3555  SlogP: 4.98604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222107  Sterimol/B1: 2.86602  Sterimol/B2: 2.86947  Sterimol/B3: 3.5137
  Sterimol/B4: 8.59632  Sterimol/L: 19.8985 
 
 Surface and Volume Properties
  Accessible surface: 680.508  Positive charged surface: 473.548  Negative charged surface: 198.864  Volume: 379.5
  Hydrophobic surface: 573.936  Hydrophilic surface: 106.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.