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COMGENEX-ZINC06695508

 MMsINC code: MMs01187147
Type: Neutral
Formula: C23H32N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCC1OCCC1)c1nc(cc(n1)N(C)C)C(C)(C)C
InChI:   InChI=1/C23H32N4O2S/c1-23(2,3)19-13-20(27(4)5)26-22(25-19)30-15-16-8-6-9-17(12-16)21(28)24-14-18-10-7-11-29-18/h6,8-9,12-13,18H,7,10-11,14-15H2,1-5H3,(H,24,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=73.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.601 g/mol  logS: -5.6773  SlogP: 4.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050651  Sterimol/B1: 3.76118  Sterimol/B2: 4.19788  Sterimol/B3: 5.10679
  Sterimol/B4: 7.92305  Sterimol/L: 21.5252 
 
 Surface and Volume Properties
  Accessible surface: 777.961  Positive charged surface: 568.419  Negative charged surface: 209.542  Volume: 431.375
  Hydrophobic surface: 611.378  Hydrophilic surface: 166.583
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.