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MMsINC code: MMs00106239

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NCc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c18-14(19)12-6-8-13(9-7-12)17-15(20)16-10-11-4-2-1-3-5-11/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)=76.9822 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.38213	SlogP: 3.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0321302	Sterimol/B1: 2.74821	Sterimol/B2: 3.6579	Sterimol/B3: 3.86616
Sterimol/B4: 4.28411	Sterimol/L: 17.9227

Surface and Volume Properties
Accessible surface: 531.053	Positive charged surface: 292.213	Negative charged surface: 238.84	Volume: 266.5
Hydrophobic surface: 341.946	Hydrophilic surface: 189.107

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

MMs00106240
ASINEX-ZINC00276747