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OAKWOOD-ZINC04298818

 MMsINC code: MMs02552368
Type: Ionized
Formula: C7H13N2OS+
SMILES:   s1ccnc1C[NH2+]CCOC
InChI:   InChI=1/C7H12N2OS/c1-10-4-2-8-6-7-9-3-5-11-7/h3,5,8H,2,4,6H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.26 g/mol  logS: 0.05492  SlogP: 0.1193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677653  Sterimol/B1: 2.24383  Sterimol/B2: 2.67424  Sterimol/B3: 3.42331
  Sterimol/B4: 5.10779  Sterimol/L: 12.9657 
 
 Surface and Volume Properties
  Accessible surface: 391.134  Positive charged surface: 308.184  Negative charged surface: 82.9505  Volume: 173.375
  Hydrophobic surface: 346.904  Hydrophilic surface: 44.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02552367
OAKWOOD-ZINC04298818