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OAKWOOD-ZINC04298835

 MMsINC code: MMs02552398
Type: Ionized
Formula: C9H15N2OS+
SMILES:   s1ccnc1C[NH2+]CC1OCCC1
InChI:   InChI=1/C9H14N2OS/c1-2-8(12-4-1)6-10-7-9-11-3-5-13-9/h3,5,8,10H,1-2,4,6-7H2/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.298 g/mol  logS: -0.49746  SlogP: 0.6519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865506  Sterimol/B1: 2.71342  Sterimol/B2: 2.72802  Sterimol/B3: 4.06436
  Sterimol/B4: 4.50071  Sterimol/L: 14.0055 
 
 Surface and Volume Properties
  Accessible surface: 422.262  Positive charged surface: 314.65  Negative charged surface: 107.612  Volume: 195.75
  Hydrophobic surface: 377.705  Hydrophilic surface: 44.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02552397
OAKWOOD-ZINC04298835