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PUBCHEM-ZINC00695074

 MMsINC code: MMs02729807
Type: Neutral
Formula: C26H31N5O3S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1nc(nc(C)c1Cc1ccccc1)C)c1ccc(NC(=O)C)c
c1
InChI:   InChI=1/C26H31N5O3S/c1-19-25(18-22-8-5-4-6-9-22)26(28-20(2)27-19)30-14-7-15-31(17-16-30)35(33,34)24-12-10-23(11-13-24)29-21(3)32/h4-6,8-13H,7,14-18H2,1-3H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=156.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.632 g/mol  logS: -4.90298  SlogP: 3.54361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125525  Sterimol/B1: 2.61926  Sterimol/B2: 3.44765  Sterimol/B3: 5.95641
  Sterimol/B4: 9.11039  Sterimol/L: 19.4231 
 
 Surface and Volume Properties
  Accessible surface: 743.944  Positive charged surface: 460.171  Negative charged surface: 283.773  Volume: 465.125
  Hydrophobic surface: 600.878  Hydrophilic surface: 143.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.