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MMsINC code: MMs03936858

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)CC(O)=O)Nc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c18-14(19)10-11-6-8-13(9-7-11)17-15(20)16-12-4-2-1-3-5-12/h1-9H,10H2,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.444 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.49956	SlogP: 3.12257	Reactive groups: 0

Topological Properties
Globularity: 0.0477608	Sterimol/B1: 2.65108	Sterimol/B2: 3.10914	Sterimol/B3: 3.17992
Sterimol/B4: 4.93556	Sterimol/L: 17.2803

Surface and Volume Properties
Accessible surface: 518.292	Positive charged surface: 297.232	Negative charged surface: 221.06	Volume: 267.125
Hydrophobic surface: 341.23	Hydrophilic surface: 177.062

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03936859
SPECS-ZINC04101050