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MMsINC code: MMs02595182

Type: Ionized
Formula: C₁₅H₁₃N₂O₂S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])Nc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c1-10-7-8-11(14(18)19)9-13(10)17-15(20)16-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)(H2,16,17,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4132 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.85901	SlogP: 2.16742	Reactive groups: 0

Topological Properties
Globularity: 0.0559352	Sterimol/B1: 2.18033	Sterimol/B2: 3.15142	Sterimol/B3: 3.99444
Sterimol/B4: 8.11811	Sterimol/L: 15.9202

Surface and Volume Properties
Accessible surface: 522.691	Positive charged surface: 246.189	Negative charged surface: 276.502	Volume: 270.125
Hydrophobic surface: 360.358	Hydrophilic surface: 162.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02595181
OTAVA-ZINC05375198