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ASINEX-ZINC00032420

 MMsINC code: MMs00060613
Type: Ionized
Formula: C12H20N3OS+
SMILES:   s1c(cnc1NC(=O)C)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C12H19N3OS/c1-9-3-5-15(6-4-9)8-11-7-13-12(17-11)14-10(2)16/h7,9H,3-6,8H2,1-2H3,(H,13,14,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.57445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.378 g/mol  logS: -2.33505  SlogP: 1.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058548  Sterimol/B1: 2.48148  Sterimol/B2: 3.10507  Sterimol/B3: 3.86502
  Sterimol/B4: 5.78253  Sterimol/L: 16.5077 
 
 Surface and Volume Properties
  Accessible surface: 498.577  Positive charged surface: 364.32  Negative charged surface: 134.258  Volume: 253
  Hydrophobic surface: 377.712  Hydrophilic surface: 120.865
 
 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:


MMs00060612
ASINEX-ZINC00032420