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ASINEX-ZINC00455159

 MMsINC code: MMs00135477
Type: Neutral
Formula: C15H15N3S2
SMILES:   s1c(-c2nc(sc2)NCc2ccccc2)c(nc1C)C
InChI:   InChI=1/C15H15N3S2/c1-10-14(20-11(2)17-10)13-9-19-15(18-13)16-8-12-6-4-3-5-7-12/h3-7,9H,8H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=42.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.438 g/mol  logS: -3.9599  SlogP: 4.76194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405095  Sterimol/B1: 2.37997  Sterimol/B2: 3.61661  Sterimol/B3: 3.61916
  Sterimol/B4: 6.86294  Sterimol/L: 17.7686 
 
 Surface and Volume Properties
  Accessible surface: 553.101  Positive charged surface: 310.542  Negative charged surface: 242.559  Volume: 285.25
  Hydrophobic surface: 498.335  Hydrophilic surface: 54.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.