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MMsINC code: MMs02593617

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S1\C(=C\c2ccc(N(C)C)cc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C20H19N3O3S/c1-12-4-7-14(19(25)26)11-16(12)21-20-22-18(24)17(27-20)10-13-5-8-15(9-6-13)23(2)3/h4-11H,1-3H3,(H,25,26)(H,21,22,24)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.507 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.06657	SlogP: 3.84162	Reactive groups: 0

Topological Properties
Globularity: 0.00940703	Sterimol/B1: 2.09387	Sterimol/B2: 2.50737	Sterimol/B3: 3.42524
Sterimol/B4: 8.33878	Sterimol/L: 19.2916

Surface and Volume Properties
Accessible surface: 635.7	Positive charged surface: 399.768	Negative charged surface: 235.932	Volume: 351.25
Hydrophobic surface: 446.32	Hydrophilic surface: 189.38

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02593618
OTAVA-ZINC05373105