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NCID-ZINC04401152

 MMsINC code: MMs02384527
Type: Neutral
Formula: C6H7NOS
SMILES:   s1cccc1/C(=N/O)/C
InChI:   InChI=1/C6H7NOS/c1-5(7-8)6-3-2-4-9-6/h2-4,8H,1H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.194 g/mol  logS: -1.31904  SlogP: 1.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239215  Sterimol/B1: 2.19082  Sterimol/B2: 2.21605  Sterimol/B3: 2.49752
  Sterimol/B4: 5.74841  Sterimol/L: 9.53381 
 
 Surface and Volume Properties
  Accessible surface: 308.537  Positive charged surface: 155.938  Negative charged surface: 152.598  Volume: 130.875
  Hydrophobic surface: 235.236  Hydrophilic surface: 73.301
 
 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.