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KEYORGANICS-ZINC04002511

 MMsINC code: MMs02115153
Type: Ionized
Formula: C10H18N3O2S+
SMILES:   S1(=O)(=O)CC[NH+](CC1)CCCn1ccnc1
InChI:   InChI=1/C10H17N3O2S/c14-16(15)8-6-12(7-9-16)3-1-4-13-5-2-11-10-13/h2,5,10H,1,3-4,6-9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.339 g/mol  logS: -0.21839  SlogP: -1.1471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847073  Sterimol/B1: 2.32056  Sterimol/B2: 3.69132  Sterimol/B3: 4.23364
  Sterimol/B4: 4.242  Sterimol/L: 14.7157 
 
 Surface and Volume Properties
  Accessible surface: 458.417  Positive charged surface: 332.478  Negative charged surface: 125.939  Volume: 229.875
  Hydrophobic surface: 324.543  Hydrophilic surface: 133.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs02115152
KEYORGANICS-ZINC04002511