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PUBCHEM-ZINC04557160

 MMsINC code: MMs03133801
Type: Neutral
Formula: C11H22N2O3S
SMILES:   S(CCC(N)C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C11H22N2O3S/c1-7(2)6-9(11(15)16)13-10(14)8(12)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.374 g/mol  logS: -2.20338  SlogP: 0.6823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863999  Sterimol/B1: 2.39812  Sterimol/B2: 2.55002  Sterimol/B3: 4.12662
  Sterimol/B4: 7.48627  Sterimol/L: 13.9008 
 
 Surface and Volume Properties
  Accessible surface: 519.581  Positive charged surface: 332.514  Negative charged surface: 187.067  Volume: 258.625
  Hydrophobic surface: 269.449  Hydrophilic surface: 250.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03133802
PUBCHEM-ZINC04557160