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PUBCHEM-ZINC05138218

 MMsINC code: MMs03210217
Type: Neutral
Formula: C9H18N2O3S
SMILES:   SCC(NCNC(=O)C(C)(C)C)C(O)=O
InChI:   InChI=1/C9H18N2O3S/c1-9(2,3)8(14)11-5-10-6(4-15)7(12)13/h6,10,15H,4-5H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -0.83252  SlogP: 0.0788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112321  Sterimol/B1: 2.48959  Sterimol/B2: 2.96031  Sterimol/B3: 4.29939
  Sterimol/B4: 5.65391  Sterimol/L: 13.2721 
 
 Surface and Volume Properties
  Accessible surface: 450.102  Positive charged surface: 302.596  Negative charged surface: 147.506  Volume: 220.375
  Hydrophobic surface: 230.864  Hydrophilic surface: 219.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03210218
PUBCHEM-ZINC05138218