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CHEMBRIDGE-ZINC01171953

 MMsINC code: MMs00679410
Type: Ionized
Formula: C20H16N3O5S-
SMILES:   S1\C(\NC(=O)C1CC(=O)[O-])=N\N=C\c1ccccc1OC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O5S/c1-12-6-8-13(9-7-12)19(27)28-15-5-3-2-4-14(15)11-21-23-20-22-18(26)16(29-20)10-17(24)25/h2-9,11,16H,10H2,1H3,(H,24,25)(H,22,23,26)/p-1/b21-11+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -6.1752  SlogP: 1.27572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457184  Sterimol/B1: 2.2097  Sterimol/B2: 3.38937  Sterimol/B3: 4.19002
  Sterimol/B4: 11.0121  Sterimol/L: 18.0041 
 
 Surface and Volume Properties
  Accessible surface: 680.757  Positive charged surface: 334.196  Negative charged surface: 346.562  Volume: 362.125
  Hydrophobic surface: 417.227  Hydrophilic surface: 263.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00679409
CHEMBRIDGE-ZINC01171953