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NCID-ZINC01719570

 MMsINC code: MMs02344694
Type: Ionized
Formula: C15H12N3O3S-
SMILES:   S=C(NNC(=O)c1ccccc1-c1ccccc1C(=O)[O-])N
InChI:   InChI=1/C15H13N3O3S/c16-15(22)18-17-13(19)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(20)21/h1-8H,(H,17,19)(H,20,21)(H3,16,18,22)/p-1

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Potential Energy
Epot(MMFF94)=33.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -5.27244  SlogP: 0.1951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303945  Sterimol/B1: 4.12216  Sterimol/B2: 4.91312  Sterimol/B3: 5.06227
  Sterimol/B4: 5.84961  Sterimol/L: 13.0264 
 
 Surface and Volume Properties
  Accessible surface: 509.912  Positive charged surface: 226.465  Negative charged surface: 283.165  Volume: 274.375
  Hydrophobic surface: 283.866  Hydrophilic surface: 226.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02344693
NCID-ZINC01719570