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IBS-ZINC02350534

 MMsINC code: MMs01840192
Type: Neutral
Formula: C10H20NO4PS2
SMILES:   S(P(=S)(OCC)C)CC(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C10H20NO4PS2/c1-5-15-16(4,17)18-6-8(12)11-9(7(2)3)10(13)14/h7,9H,5-6H2,1-4H3,(H,11,12)(H,13,14)/t9-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.379 g/mol  logS: -2.94027  SlogP: 1.9208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10082  Sterimol/B1: 2.6379  Sterimol/B2: 3.31368  Sterimol/B3: 4.58475
  Sterimol/B4: 5.43984  Sterimol/L: 15.9801 
 
 Surface and Volume Properties
  Accessible surface: 511.403  Positive charged surface: 322.034  Negative charged surface: 189.369  Volume: 277.75
  Hydrophobic surface: 264.339  Hydrophilic surface: 247.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01840193
IBS-ZINC02350534