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MMsINC code: MMs02756647

Type: Neutral
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)=62.7967 kcal/mol

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

Topological Properties
Globularity: 0.0594918	Sterimol/B1: 2.47073	Sterimol/B2: 3.81883	Sterimol/B3: 4.7392
Sterimol/B4: 6.70603	Sterimol/L: 18.8069

Surface and Volume Properties
Accessible surface: 605.304	Positive charged surface: 340.527	Negative charged surface: 264.777	Volume: 318.75
Hydrophobic surface: 444.374	Hydrophilic surface: 160.93

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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Ions/Tautomers related molecules

MMs02756648
PUBCHEM-ZINC01012812