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ENAMINE-ZINC06881622

 MMsINC code: MMs01710009
Type: Ionized
Formula: C18H14N3O5S-
SMILES:   s1c(ccc1CNC(=O)C)C(=O)CN1N=C(c2c(cccc2)C1=O)C(=O)[O-]
InChI:   InChI=1/C18H15N3O5S/c1-10(22)19-8-11-6-7-15(27-11)14(23)9-21-17(24)13-5-3-2-4-12(13)16(20-21)18(25)26/h2-7H,8-9H2,1H3,(H,19,22)(H,25,26)/p-1

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Potential Energy
Epot(MMFF94)=81.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.392 g/mol  logS: -4.55408  SlogP: 0.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437467  Sterimol/B1: 2.87023  Sterimol/B2: 3.48503  Sterimol/B3: 4.66723
  Sterimol/B4: 5.96304  Sterimol/L: 18.6501 
 
 Surface and Volume Properties
  Accessible surface: 632.915  Positive charged surface: 314.452  Negative charged surface: 318.463  Volume: 330.375
  Hydrophobic surface: 400.237  Hydrophilic surface: 232.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01710008
ENAMINE-ZINC06881622