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SIAL-ZINC04532706

 MMsINC code: MMs03918414
Type: Neutral
Formula: C20H18N2S2
SMILES:   S(C)C1c2cc(CC(SC)c3cc(C1)ccc3)c(cc2C#N)C#N
InChI:   InChI=1/C20H18N2S2/c1-23-19-10-15-9-18(17(12-22)8-16(15)11-21)20(24-2)7-13-4-3-5-14(19)6-13/h3-6,8-9,19-20H,7,10H2,1-2H3/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=284.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.51 g/mol  logS: -6.03086  SlogP: 5.22791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204613  Sterimol/B1: 3.70272  Sterimol/B2: 3.78708  Sterimol/B3: 4.37998
  Sterimol/B4: 6.50691  Sterimol/L: 14.7706 
 
 Surface and Volume Properties
  Accessible surface: 516.923  Positive charged surface: 275.775  Negative charged surface: 241.149  Volume: 327
  Hydrophobic surface: 361.566  Hydrophilic surface: 155.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.