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IFLAB-ZINC04263138

 MMsINC code: MMs02031636
Type: Neutral
Formula: C8H14N2OS2
SMILES:   S(CN1CCCC1=O)C(=S)N(C)C
InChI:   InChI=1/C8H14N2OS2/c1-9(2)8(12)13-6-10-5-3-4-7(10)11/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.345 g/mol  logS: -2.18147  SlogP: 1.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826763  Sterimol/B1: 3.23571  Sterimol/B2: 3.99824  Sterimol/B3: 4.15709
  Sterimol/B4: 4.18394  Sterimol/L: 13.0192 
 
 Surface and Volume Properties
  Accessible surface: 425.452  Positive charged surface: 305.333  Negative charged surface: 120.119  Volume: 204.75
  Hydrophobic surface: 304.601  Hydrophilic surface: 120.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.