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IBS-ZINC04899056

 MMsINC code: MMs01906286
Type: Neutral
Formula: C18H17N3OS2
SMILES:   S1\C(=N\N=C\c2sccc2)\N(CC=C)C(=O)C1Cc1ccccc1
InChI:   InChI=1/C18H17N3OS2/c1-2-10-21-17(22)16(12-14-7-4-3-5-8-14)24-18(21)20-19-13-15-9-6-11-23-15/h2-9,11,13,16H,1,10,12H2/b19-13+,20-18+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -5.47529  SlogP: 3.81067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343271  Sterimol/B1: 2.37416  Sterimol/B2: 2.48471  Sterimol/B3: 4.51146
  Sterimol/B4: 7.14127  Sterimol/L: 18.7553 
 
 Surface and Volume Properties
  Accessible surface: 595.974  Positive charged surface: 316.583  Negative charged surface: 279.391  Volume: 334.5
  Hydrophobic surface: 455.58  Hydrophilic surface: 140.394
 
 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.