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IBS-ZINC03076039

 MMsINC code: MMs01870440
Type: Neutral
Formula: C14H17N3OS2
SMILES:   s1c2c(nc1SCC(=O)N1CCN(CC1)C)cccc2
InChI:   InChI=1/C14H17N3OS2/c1-16-6-8-17(9-7-16)13(18)10-19-14-15-11-4-2-3-5-12(11)20-14/h2-5H,6-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.442 g/mol  logS: -3.80644  SlogP: 2.1624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230363  Sterimol/B1: 2.55777  Sterimol/B2: 2.56455  Sterimol/B3: 3.94034
  Sterimol/B4: 6.08487  Sterimol/L: 17.8866 
 
 Surface and Volume Properties
  Accessible surface: 542.808  Positive charged surface: 358.22  Negative charged surface: 184.588  Volume: 282.75
  Hydrophobic surface: 435.589  Hydrophilic surface: 107.219
 
 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


MMs01870441
IBS-ZINC03076039