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PUBCHEM-ZINC07011288

 MMsINC code: MMs03910538
Type: Ionized
Formula: C17H19N2O4S-
SMILES:   S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)CCc1ccccc1
InChI:   InChI=1/C17H20N2O4S/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,18,20)(H,22,23)/p-1/t12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -3.62198  SlogP: -0.08383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864446  Sterimol/B1: 2.21389  Sterimol/B2: 4.17599  Sterimol/B3: 4.18428
  Sterimol/B4: 6.61271  Sterimol/L: 15.6691 
 
 Surface and Volume Properties
  Accessible surface: 581.551  Positive charged surface: 282.493  Negative charged surface: 261.235  Volume: 318.625
  Hydrophobic surface: 369.25  Hydrophilic surface: 212.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03910537
PUBCHEM-ZINC07011288