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NCID-ZINC01647813

 MMsINC code: MMs02288232
Type: Neutral
Formula: C12H20N6OS3
SMILES:   s1cc(nc1NC(=S)NCCCC)C(=O)NNC(=S)NCC
InChI:   InChI=1/C12H20N6OS3/c1-3-5-6-14-10(20)16-12-15-8(7-22-12)9(19)17-18-11(21)13-4-2/h7H,3-6H2,1-2H3,(H,17,19)(H2,13,18,21)(H2,14,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.531 g/mol  logS: -4.94744  SlogP: 1.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00891926  Sterimol/B1: 2.38643  Sterimol/B2: 2.56721  Sterimol/B3: 4.24408
  Sterimol/B4: 7.91739  Sterimol/L: 20.5585 
 
 Surface and Volume Properties
  Accessible surface: 645.645  Positive charged surface: 389.504  Negative charged surface: 256.14  Volume: 321.125
  Hydrophobic surface: 331.819  Hydrophilic surface: 313.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Ions/Tautomers related molecules: no related molecules available.