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CHEMBLOCK-ZINC04342685

 MMsINC code: MMs00547595
Type: Ionized
Formula: C9H19N2O2S+
SMILES:   S1CC([NH3+])C([NH3+])C1CCCCC(=O)[O-]
InChI:   InChI=1/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1/t6-,7+,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.329 g/mol  logS: -0.80872  SlogP: -2.3669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822524  Sterimol/B1: 2.35824  Sterimol/B2: 3.08197  Sterimol/B3: 4.31978
  Sterimol/B4: 4.59382  Sterimol/L: 14.0889 
 
 Surface and Volume Properties
  Accessible surface: 440.698  Positive charged surface: 325.84  Negative charged surface: 114.858  Volume: 213
  Hydrophobic surface: 193.73  Hydrophilic surface: 246.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs00547594
CHEMBLOCK-ZINC04342685