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NCID-ZINC01692110

 MMsINC code: MMs02323919
Type: Tautomer
Formula: C11H16N4S2
SMILES:   S(CCC)c1nnc(SCCC)c2[nH]cnc12
InChI:   InChI=1/C11H16N4S2/c1-3-5-16-10-8-9(13-7-12-8)11(15-14-10)17-6-4-2/h7H,3-6H2,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.409 g/mol  logS: -4.26254  SlogP: 3.3571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196318  Sterimol/B1: 1.969  Sterimol/B2: 2.3751  Sterimol/B3: 2.37585
  Sterimol/B4: 9.60926  Sterimol/L: 15.598 
 
 Surface and Volume Properties
  Accessible surface: 519.294  Positive charged surface: 356.596  Negative charged surface: 162.698  Volume: 251.625
  Hydrophobic surface: 328.539  Hydrophilic surface: 190.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02323918
NCID-ZINC01692110