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NANOSIN-ZINC01514332

 MMsINC code: MMs02198154
Type: Neutral
Formula: C19H20N2O2S2
SMILES:   S1\C(=C(\C=C/2\OC(=CN\2CC)c2ccccc2)/C)\C(=O)N(CC)C1=S
InChI:   InChI=1/C19H20N2O2S2/c1-4-20-12-15(14-9-7-6-8-10-14)23-16(20)11-13(3)17-18(22)21(5-2)19(24)25-17/h6-12H,4-5H2,1-3H3/b16-11+,17-13-

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Potential Energy
Epot(MMFF94)=116.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -6.26257  SlogP: 4.3327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100075  Sterimol/B1: 2.12548  Sterimol/B2: 2.32842  Sterimol/B3: 5.73459
  Sterimol/B4: 8.76442  Sterimol/L: 18.2156 
 
 Surface and Volume Properties
  Accessible surface: 613.818  Positive charged surface: 336.826  Negative charged surface: 276.992  Volume: 348.75
  Hydrophobic surface: 456.991  Hydrophilic surface: 156.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.