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PUBCHEM-ZINC06071547

 MMsINC code: MMs03524368
Type: Neutral
Formula: C10H15N3S
SMILES:   S(\C(=N/c1cc(ccc1)C)\N)CCN
InChI:   InChI=1/C10H15N3S/c1-8-3-2-4-9(7-8)13-10(12)14-6-5-11/h2-4,7H,5-6,11H2,1H3,(H2,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.317 g/mol  logS: -3.00085  SlogP: 1.63312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109284  Sterimol/B1: 2.33277  Sterimol/B2: 3.1626  Sterimol/B3: 5.02763
  Sterimol/B4: 5.20363  Sterimol/L: 14.0518 
 
 Surface and Volume Properties
  Accessible surface: 444.911  Positive charged surface: 306.984  Negative charged surface: 137.928  Volume: 209.625
  Hydrophobic surface: 289.149  Hydrophilic surface: 155.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03524369
PUBCHEM-ZINC06071547