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CHEMDIV-ZINC06810407

 MMsINC code: MMs01038087
Type: Neutral
Formula: C18H15N3O6S
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(ccc2)C#N)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-3-10(5-11)6-19/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.399 g/mol  logS: -4.11114  SlogP: 0.473584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426735  Sterimol/B1: 2.16005  Sterimol/B2: 3.83858  Sterimol/B3: 4.37526
  Sterimol/B4: 6.8402  Sterimol/L: 21.4083 
 
 Surface and Volume Properties
  Accessible surface: 639.201  Positive charged surface: 324.55  Negative charged surface: 289.214  Volume: 341.625
  Hydrophobic surface: 307.425  Hydrophilic surface: 331.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01038088
CHEMDIV-ZINC06810407