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ENAMINE-ZINC00091822

 MMsINC code: MMs01223845
Type: Neutral
Formula: C15H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C15H16N4OS2/c20-13(18-8-4-1-5-9-18)10-21-14-16-17-15-19(14)11-6-2-3-7-12(11)22-15/h2-3,6-7H,1,4-5,8-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.452 g/mol  logS: -5.35091  SlogP: 2.8365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207047  Sterimol/B1: 2.55725  Sterimol/B2: 2.9455  Sterimol/B3: 3.11449
  Sterimol/B4: 7.03986  Sterimol/L: 17.1663 
 
 Surface and Volume Properties
  Accessible surface: 551.088  Positive charged surface: 309.267  Negative charged surface: 241.821  Volume: 298
  Hydrophobic surface: 430.331  Hydrophilic surface: 120.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.