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PUBCHEM-ZINC00667012

 MMsINC code: MMs02723507
Type: Neutral
Formula: C24H26N4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C2(CCCC2)c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O3S/c1-17-16-18(2)26-23(25-17)28-32(30,31)21-12-10-20(11-13-21)27-22(29)24(14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,16H,6-7,14-15H2,1-2H3,(H,27,29)(H,25,26,28)

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Potential Energy
Epot(MMFF94)=64.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.563 g/mol  logS: -6.5415  SlogP: 4.34474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578491  Sterimol/B1: 2.35042  Sterimol/B2: 3.52759  Sterimol/B3: 5.06915
  Sterimol/B4: 8.15285  Sterimol/L: 19.4647 
 
 Surface and Volume Properties
  Accessible surface: 711.049  Positive charged surface: 415.751  Negative charged surface: 295.298  Volume: 418.375
  Hydrophobic surface: 580.585  Hydrophilic surface: 130.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.