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PUBCHEM-ZINC02858207

 MMsINC code: MMs02942456
Type: Neutral
Formula: C26H27N5O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nc(NC(C)c2ccccc2)c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C26H27N5O2S/c1-20(21-10-4-2-5-11-21)27-25-23-14-8-9-15-24(23)28-26(29-25)30-16-18-31(19-17-30)34(32,33)22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,27,28,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=121.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.601 g/mol  logS: -6.72314  SlogP: 4.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044774  Sterimol/B1: 2.04375  Sterimol/B2: 4.8783  Sterimol/B3: 6.42952
  Sterimol/B4: 9.22566  Sterimol/L: 19.7451 
 
 Surface and Volume Properties
  Accessible surface: 766.95  Positive charged surface: 450.297  Negative charged surface: 311.568  Volume: 446.25
  Hydrophobic surface: 652.673  Hydrophilic surface: 114.277
 
 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.