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PUBCHEM-ZINC01063432

 MMsINC code: MMs02762947
Type: Neutral
Formula: C23H23N3O2S2
SMILES:   s1cccc1-c1nc(SCC(O)CN2CCOCC2)c(C#N)c(c1)-c1ccccc1
InChI:   InChI=1/C23H23N3O2S2/c24-14-20-19(17-5-2-1-3-6-17)13-21(22-7-4-12-29-22)25-23(20)30-16-18(27)15-26-8-10-28-11-9-26/h1-7,12-13,18,27H,8-11,15-16H2/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=111.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.588 g/mol  logS: -6.24127  SlogP: 4.13398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311889  Sterimol/B1: 3.30771  Sterimol/B2: 3.59702  Sterimol/B3: 3.67192
  Sterimol/B4: 10.0869  Sterimol/L: 19.9806 
 
 Surface and Volume Properties
  Accessible surface: 723.352  Positive charged surface: 425.439  Negative charged surface: 293.941  Volume: 409.625
  Hydrophobic surface: 574.576  Hydrophilic surface: 148.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs02762948
PUBCHEM-ZINC01063432