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PUBCHEM-ZINC04214768

 MMsINC code: MMs03102035
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)=121.077 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: 0.0733072  Sterimol/B1: 1.99227  Sterimol/B2: 3.45402  Sterimol/B3: 4.53657
  Sterimol/B4: 6.59494  Sterimol/L: 17.1584 
 
 Surface and Volume Properties
  Accessible surface: 563.465  Positive charged surface: 287.412  Negative charged surface: 241.517  Volume: 290
  Hydrophobic surface: 247.176  Hydrophilic surface: 316.289
 
 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


MMs03102036
PUBCHEM-ZINC04214768