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NCID-ZINC01647814

 MMsINC code: MMs02288233
Type: Neutral
Formula: C16H26N6OS3
SMILES:   s1cc(nc1NC(=S)NCCCC)C(=O)NNC(=S)NC1CCCCC1
InChI:   InChI=1/C16H26N6OS3/c1-2-3-9-17-14(24)20-16-19-12(10-26-16)13(23)21-22-15(25)18-11-7-5-4-6-8-11/h10-11H,2-9H2,1H3,(H,21,23)(H2,18,22,25)(H2,17,19,20,24)

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Potential Energy
Epot(MMFF94)=108.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.623 g/mol  logS: -6.09137  SlogP: 2.6712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020397  Sterimol/B1: 2.93004  Sterimol/B2: 3.33594  Sterimol/B3: 3.52952
  Sterimol/B4: 9.71424  Sterimol/L: 20.1559 
 
 Surface and Volume Properties
  Accessible surface: 713.701  Positive charged surface: 454.37  Negative charged surface: 259.331  Volume: 376.375
  Hydrophobic surface: 434.19  Hydrophilic surface: 279.511
 
 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.