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OTAVA-ZINC01935780

 MMsINC code: MMs02570013
Type: Neutral
Formula: C18H18N2O2S2
SMILES:   s1cc(c2c1ncnc2SC(CC)C(OC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H18N2O2S2/c1-4-14(18(21)22-3)24-17-15-13(9-23-16(15)19-10-20-17)12-7-5-11(2)6-8-12/h5-10,14H,4H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=95.2111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.486 g/mol  logS: -7.72278  SlogP: 4.71042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15412  Sterimol/B1: 2.37517  Sterimol/B2: 2.56436  Sterimol/B3: 5.69168
  Sterimol/B4: 10.1273  Sterimol/L: 14.4913 
 
 Surface and Volume Properties
  Accessible surface: 578.293  Positive charged surface: 358.779  Negative charged surface: 214.656  Volume: 327.75
  Hydrophobic surface: 467.746  Hydrophilic surface: 110.547
 
 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.