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NCID-ZINC04887143

 MMsINC code: MMs02412515
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)c1ccccc1-c1ccccc1
InChI:   InChI=1/C21H20N2O4S/c1-21(2)16(20(26)27)23-18(25)15(19(23)28-21)22-17(24)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.84452  SlogP: 2.5989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734479  Sterimol/B1: 3.13804  Sterimol/B2: 4.84069  Sterimol/B3: 5.13241
  Sterimol/B4: 7.02087  Sterimol/L: 15.3021 
 
 Surface and Volume Properties
  Accessible surface: 621.914  Positive charged surface: 325.63  Negative charged surface: 272.966  Volume: 360.375
  Hydrophobic surface: 417.234  Hydrophilic surface: 204.68
 
 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


MMs02412516
NCID-ZINC04887143