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ENAMINE-ZINC04205822

 MMsINC code: MMs01533840
Type: Neutral
Formula: C7H12N2OS2
SMILES:   S=C(N1CCOCC1)CC(=S)N
InChI:   InChI=1/C7H12N2OS2/c8-6(11)5-7(12)9-1-3-10-4-2-9/h1-5H2,(H2,8,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.318 g/mol  logS: -2.63437  SlogP: 0.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188706  Sterimol/B1: 3.35769  Sterimol/B2: 4.11718  Sterimol/B3: 4.45476
  Sterimol/B4: 5.27343  Sterimol/L: 10.7039 
 
 Surface and Volume Properties
  Accessible surface: 367.852  Positive charged surface: 241.709  Negative charged surface: 126.143  Volume: 181.5
  Hydrophobic surface: 187.16  Hydrophilic surface: 180.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.