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FDA-ZINC03831352

 MMsINC code: MMs01727241
Type: Neutral
Formula: C10H18N3S+
SMILES:   s1c2CC([NH2+]CCC)CCc2nc1N
InChI:   InChI=1/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+1/t7-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=4.20104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.341 g/mol  logS: -1.57517  SlogP: 0.55594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423114  Sterimol/B1: 2.58532  Sterimol/B2: 3.10732  Sterimol/B3: 3.1788
  Sterimol/B4: 5.2009  Sterimol/L: 15.1731 
 
 Surface and Volume Properties
  Accessible surface: 445.62  Positive charged surface: 340.388  Negative charged surface: 105.233  Volume: 214.25
  Hydrophobic surface: 301.082  Hydrophilic surface: 144.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01727242
FDA-ZINC03831352