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MMsINC code: MMs02756648

Type: Tautomer
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S1\C(=C/c2ncccc2)\C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H15N3O3S/c1-12-5-7-13(8-6-12)20-16(22)11-21-17(23)15(25-18(21)24)10-14-4-2-3-9-19-14/h2-10H,11H2,1H3,(H,20,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9645 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.3498	SlogP: 3.06502	Reactive groups: 0

Topological Properties
Globularity: 0.0858488	Sterimol/B1: 2.53987	Sterimol/B2: 3.60064	Sterimol/B3: 5.15415
Sterimol/B4: 7.04697	Sterimol/L: 17.7891

Surface and Volume Properties
Accessible surface: 596.575	Positive charged surface: 336.501	Negative charged surface: 260.074	Volume: 319.25
Hydrophobic surface: 441.465	Hydrophilic surface: 155.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs02756647
PUBCHEM-ZINC01012812