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CHEMBLOCK-ZINC04626465

 MMsINC code: MMs00566549
Type: Ionized
Formula: C18H12N5O2S-
SMILES:   S=C1NN=C(N1c1ccc(cc1)C(=O)[O-])c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H13N5O2S/c24-17(25)12-6-8-13(9-7-12)23-16(21-22-18(23)26)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,22,26)(H,24,25)/p-1

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Potential Energy
Epot(MMFF94)=88.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.393 g/mol  logS: -6.10032  SlogP: 1.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360633  Sterimol/B1: 2.90153  Sterimol/B2: 3.18479  Sterimol/B3: 5.14576
  Sterimol/B4: 7.27423  Sterimol/L: 16.0514 
 
 Surface and Volume Properties
  Accessible surface: 584.83  Positive charged surface: 261.231  Negative charged surface: 323.599  Volume: 321.625
  Hydrophobic surface: 318.039  Hydrophilic surface: 266.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs00566548
CHEMBLOCK-ZINC04626465