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PUBCHEM-ZINC05778661

 MMsINC code: MMs03383173
Type: Neutral
Formula: C11H15N3OS2
SMILES:   s1ccnc1NC(=S)NC(=O)C1CCCCC1
InChI:   InChI=1/C11H15N3OS2/c15-9(8-4-2-1-3-5-8)13-10(16)14-11-12-6-7-17-11/h6-8H,1-5H2,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=68.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.393 g/mol  logS: -4.37635  SlogP: 2.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319376  Sterimol/B1: 2.66511  Sterimol/B2: 3.11098  Sterimol/B3: 3.35013
  Sterimol/B4: 4.5711  Sterimol/L: 16.2678 
 
 Surface and Volume Properties
  Accessible surface: 476.845  Positive charged surface: 303.437  Negative charged surface: 173.408  Volume: 240.25
  Hydrophobic surface: 356.228  Hydrophilic surface: 120.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.