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OAKWOOD-ZINC04298818

 MMsINC code: MMs02552367
Type: Neutral
Formula: C7H12N2OS
SMILES:   s1ccnc1CNCCOC
InChI:   InChI=1/C7H12N2OS/c1-10-4-2-8-6-7-9-3-5-11-7/h3,5,8H,2,4,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: 0.03053  SlogP: 1.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687724  Sterimol/B1: 2.31697  Sterimol/B2: 3.19185  Sterimol/B3: 3.53359
  Sterimol/B4: 5.12914  Sterimol/L: 12.7233 
 
 Surface and Volume Properties
  Accessible surface: 393.679  Positive charged surface: 299.172  Negative charged surface: 94.5071  Volume: 167.25
  Hydrophobic surface: 350.058  Hydrophilic surface: 43.621
 
 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


MMs02552368
OAKWOOD-ZINC04298818