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PUBCHEM-ZINC05455984

 MMsINC code: MMs03274680
Type: Neutral
Formula: C13H18N2O4S2
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CSCC=C
InChI:   InChI=1/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.429 g/mol  logS: -3.13835  SlogP: 0.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949599  Sterimol/B1: 2.75542  Sterimol/B2: 4.07134  Sterimol/B3: 4.41466
  Sterimol/B4: 5.78519  Sterimol/L: 15.6792 
 
 Surface and Volume Properties
  Accessible surface: 535.014  Positive charged surface: 277.178  Negative charged surface: 220.756  Volume: 285.375
  Hydrophobic surface: 235.492  Hydrophilic surface: 299.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03274681
PUBCHEM-ZINC05455984