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KEYORGANICS-ZINC04042577

 MMsINC code: MMs02118369
Type: Ionized
Formula: C8H14ClN2OS+
SMILES:   Clc1sc(cn1)C[NH2+]CCCOC
InChI:   InChI=1/C8H13ClN2OS/c1-12-4-2-3-10-5-7-6-11-8(9)13-7/h6,10H,2-5H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.30697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.732 g/mol  logS: -1.80398  SlogP: 1.1628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437919  Sterimol/B1: 2.56545  Sterimol/B2: 3.34542  Sterimol/B3: 3.79246
  Sterimol/B4: 3.9389  Sterimol/L: 15.8505 
 
 Surface and Volume Properties
  Accessible surface: 451.805  Positive charged surface: 302.663  Negative charged surface: 149.141  Volume: 202.75
  Hydrophobic surface: 378.343  Hydrophilic surface: 73.462
 
 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:


MMs02118368
KEYORGANICS-ZINC04042577