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CHEMSTAR-ZINC04556386

 MMsINC code: MMs01119515
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(cc(c2)C)C)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C19H20N2O6S/c1-9-4-10(2)6-12(5-9)16(23)20-14-17(24)21-15(19(25)26)13(7-27-11(3)22)8-28-18(14)21/h4-6,14,18H,7-8H2,1-3H3,(H,20,23)(H,25,26)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -4.70805  SlogP: 1.21874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053909  Sterimol/B1: 2.1974  Sterimol/B2: 3.22887  Sterimol/B3: 4.49011
  Sterimol/B4: 8.47668  Sterimol/L: 18.4678 
 
 Surface and Volume Properties
  Accessible surface: 655.673  Positive charged surface: 361.149  Negative charged surface: 259.658  Volume: 355.375
  Hydrophobic surface: 417.991  Hydrophilic surface: 237.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01119516
CHEMSTAR-ZINC04556386