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PUBCHEM-ZINC00406778

 MMsINC code: MMs02677390
Type: Neutral
Formula: C15H21N5S2
SMILES:   S=C(Nc1nc(NC(=S)NCC(C)=C)ccc1)NCC(C)=C
InChI:   InChI=1/C15H21N5S2/c1-10(2)8-16-14(21)19-12-6-5-7-13(18-12)20-15(22)17-9-11(3)4/h5-7H,1,3,8-9H2,2,4H3,(H4,16,17,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.5 g/mol  logS: -4.29552  SlogP: 2.8066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346581  Sterimol/B1: 2.18797  Sterimol/B2: 3.05689  Sterimol/B3: 4.89897
  Sterimol/B4: 8.08419  Sterimol/L: 18.4963 
 
 Surface and Volume Properties
  Accessible surface: 630.946  Positive charged surface: 375.149  Negative charged surface: 255.797  Volume: 323.875
  Hydrophobic surface: 357.892  Hydrophilic surface: 273.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.