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ASINEX-ZINC00798447

 MMsINC code: MMs00168962
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1c2N=C(SCC(=O)NCCc3ccccc3)NC(=O)c2c(C)c1C
InChI:   InChI=1/C18H19N3O2S2/c1-11-12(2)25-17-15(11)16(23)20-18(21-17)24-10-14(22)19-9-8-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,19,22)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=37.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -5.6801  SlogP: 3.18791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211648  Sterimol/B1: 3.6166  Sterimol/B2: 3.62064  Sterimol/B3: 4.26465
  Sterimol/B4: 5.34974  Sterimol/L: 21.2334 
 
 Surface and Volume Properties
  Accessible surface: 651.752  Positive charged surface: 367.722  Negative charged surface: 284.03  Volume: 344.375
  Hydrophobic surface: 490.078  Hydrophilic surface: 161.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.