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PUBCHEM-ZINC03874215

 MMsINC code: MMs03082193
Type: Neutral
Formula: C17H19N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N=C)c1ccccc1
InChI:   InChI=1/C17H19N3O4S/c1-17(2)12(16(23)24)20-14(22)11(15(20)25-17)19-13(21)10(18-3)9-7-5-4-6-8-9/h4-8,10-12,15H,3H2,1-2H3,(H,19,21)(H,23,24)/t10-,11-,12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.422 g/mol  logS: -3.24666  SlogP: 1.1555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831806  Sterimol/B1: 2.36089  Sterimol/B2: 4.17509  Sterimol/B3: 5.37855
  Sterimol/B4: 6.30138  Sterimol/L: 15.0197 
 
 Surface and Volume Properties
  Accessible surface: 604.893  Positive charged surface: 332.82  Negative charged surface: 248.092  Volume: 324.875
  Hydrophobic surface: 332.145  Hydrophilic surface: 272.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03082194
PUBCHEM-ZINC03874215