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PUBCHEM-ZINC00119791

 MMsINC code: MMs02633759
Type: Ionized
Formula: C13H22N3OS+
SMILES:   s1ccnc1NC(=O)CC[NH+]1CCCCC1CC
InChI:   InChI=1/C13H21N3OS/c1-2-11-5-3-4-8-16(11)9-6-12(17)15-13-14-7-10-18-13/h7,10-11H,2-6,8-9H2,1H3,(H,14,15,17)/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.43721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.405 g/mol  logS: -2.09689  SlogP: 1.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387722  Sterimol/B1: 2.50864  Sterimol/B2: 2.71913  Sterimol/B3: 3.22251
  Sterimol/B4: 7.75363  Sterimol/L: 15.841 
 
 Surface and Volume Properties
  Accessible surface: 522.343  Positive charged surface: 379.079  Negative charged surface: 143.265  Volume: 270
  Hydrophobic surface: 413.063  Hydrophilic surface: 109.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02633758
PUBCHEM-ZINC00119791