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PUBCHEM-ZINC05900419

 MMsINC code: MMs03435753
Type: Neutral
Formula: C7H10N2S
SMILES:   S(CCN)c1ncccc1
InChI:   InChI=1/C7H10N2S/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.237 g/mol  logS: -1.15076  SlogP: 1.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203046  Sterimol/B1: 2.27883  Sterimol/B2: 2.51006  Sterimol/B3: 3.20496
  Sterimol/B4: 4.64501  Sterimol/L: 12.2089 
 
 Surface and Volume Properties
  Accessible surface: 356.818  Positive charged surface: 249.245  Negative charged surface: 107.573  Volume: 153.375
  Hydrophobic surface: 246.104  Hydrophilic surface: 110.714
 
 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


MMs03435754
PUBCHEM-ZINC05900419