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PUBCHEM-ZINC03131573

 MMsINC code: MMs02998927
Type: Neutral
Formula: C7H10N2OS
SMILES:   s1ccnc1NC(=O)CCC
InChI:   InChI=1/C7H10N2OS/c1-2-3-6(10)9-7-8-4-5-11-7/h4-5H,2-3H2,1H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.236 g/mol  logS: -1.78269  SlogP: 1.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220637  Sterimol/B1: 2.37542  Sterimol/B2: 2.37643  Sterimol/B3: 3.17034
  Sterimol/B4: 3.44319  Sterimol/L: 13.037 
 
 Surface and Volume Properties
  Accessible surface: 362.018  Positive charged surface: 239.27  Negative charged surface: 122.747  Volume: 158.75
  Hydrophobic surface: 265.483  Hydrophilic surface: 96.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.