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ASINEX-ZINC04848562

 MMsINC code: MMs00378950
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1C(=O)NCCNc1nc(nc2sc3CCCCc3c12)C
InChI:   InChI=1/C18H20N4OS2/c1-11-21-16(19-8-9-20-17(23)14-7-4-10-24-14)15-12-5-2-3-6-13(12)25-18(15)22-11/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,20,23)(H,19,21,22)

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Potential Energy
Epot(MMFF94)=52.0034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -5.48863  SlogP: 3.78186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149863  Sterimol/B1: 2.08212  Sterimol/B2: 2.88618  Sterimol/B3: 3.00158
  Sterimol/B4: 10.2278  Sterimol/L: 18.2752 
 
 Surface and Volume Properties
  Accessible surface: 635.186  Positive charged surface: 381.481  Negative charged surface: 248.768  Volume: 341.875
  Hydrophobic surface: 541.57  Hydrophilic surface: 93.616
 
 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.