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IFLAB-ZINC02457062

 MMsINC code: MMs01990197
Type: Neutral
Formula: C7H15N3O3S2
SMILES:   S(O)(=O)(=O)CCN1CCN(CC1)C(=S)N
InChI:   InChI=1/C7H15N3O3S2/c8-7(14)10-3-1-9(2-4-10)5-6-15(11,12)13/h1-6H2,(H2,8,14)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=21.2752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.347 g/mol  logS: -0.94362  SlogP: -1.8303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628225  Sterimol/B1: 2.43599  Sterimol/B2: 3.26345  Sterimol/B3: 3.30376
  Sterimol/B4: 5.04178  Sterimol/L: 14.3631 
 
 Surface and Volume Properties
  Accessible surface: 433.671  Positive charged surface: 263.753  Negative charged surface: 169.918  Volume: 208.75
  Hydrophobic surface: 183.136  Hydrophilic surface: 250.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.