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COMGENEX-ZINC06870270

 MMsINC code: MMs01218295
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(Cc1ccc(cc1)C(O)=O)c1nc(cc(n1)N1CCOCC1)COC
InChI:   InChI=1/C18H21N3O4S/c1-24-11-15-10-16(21-6-8-25-9-7-21)20-18(19-15)26-12-13-2-4-14(5-3-13)17(22)23/h2-5,10H,6-9,11-12H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=99.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.44745  SlogP: 2.9829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444808  Sterimol/B1: 1.969  Sterimol/B2: 3.39994  Sterimol/B3: 3.94366
  Sterimol/B4: 11.1139  Sterimol/L: 18.8471 
 
 Surface and Volume Properties
  Accessible surface: 659.272  Positive charged surface: 484.291  Negative charged surface: 174.98  Volume: 344.25
  Hydrophobic surface: 466.268  Hydrophilic surface: 193.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01218296
COMGENEX-ZINC06870270