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CHEMBRIDGE-ZINC00955544

 MMsINC code: MMs00648426
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(CC)C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C18H18N2O2S2/c1-3-14(18(21)22-4-2)24-17-15-13(12-8-6-5-7-9-12)10-23-16(15)19-11-20-17/h5-11,14H,3-4H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=90.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.57607  SlogP: 4.7921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129356  Sterimol/B1: 2.4402  Sterimol/B2: 2.56971  Sterimol/B3: 5.60949
  Sterimol/B4: 9.64184  Sterimol/L: 14.4721 
 
 Surface and Volume Properties
  Accessible surface: 581.101  Positive charged surface: 345.696  Negative charged surface: 230.546  Volume: 329.875
  Hydrophobic surface: 449.673  Hydrophilic surface: 131.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.