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PUBCHEM-ZINC06202239

 MMsINC code: MMs03609806
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C\c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H23N3O4S/c1-19(2)15(18(25)26)22-16(24)14(17(22)27-19)20-13(23)10-7-11-5-8-12(9-6-11)21(3)4/h5-10,14-15,17H,1-4H3,(H,20,23)(H,25,26)/b10-7+/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -3.85137  SlogP: 1.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279281  Sterimol/B1: 2.55386  Sterimol/B2: 2.87426  Sterimol/B3: 5.2607
  Sterimol/B4: 5.74328  Sterimol/L: 20.6808 
 
 Surface and Volume Properties
  Accessible surface: 665.987  Positive charged surface: 384.342  Negative charged surface: 257.307  Volume: 360.25
  Hydrophobic surface: 424.53  Hydrophilic surface: 241.457
 
 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


MMs03609807
PUBCHEM-ZINC06202239