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CHEMBLOCK-ZINC04602629

 MMsINC code: MMs00561272
Type: Ionized
Formula: C11H18N3OS+
SMILES:   s1c(cnc1NC(=O)C)C[NH+]1CCCCC1
InChI:   InChI=1/C11H17N3OS/c1-9(15)13-11-12-7-10(16-11)8-14-5-3-2-4-6-14/h7H,2-6,8H2,1H3,(H,12,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.38607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.351 g/mol  logS: -1.81983  SlogP: 0.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874909  Sterimol/B1: 2.65809  Sterimol/B2: 3.15935  Sterimol/B3: 3.89713
  Sterimol/B4: 4.85314  Sterimol/L: 15.0587 
 
 Surface and Volume Properties
  Accessible surface: 473.765  Positive charged surface: 348.249  Negative charged surface: 125.515  Volume: 234.75
  Hydrophobic surface: 372.65  Hydrophilic surface: 101.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00561271
CHEMBLOCK-ZINC04602629