MMsINC Database Search


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MMsINC code: MMs00893472

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

s1cccc1CNC(=O)c1ccc(NC(=O)C=2C=CC(=O)NC=2)cc1

InChI:

InChI=1/C18H15N3O3S/c22-16-8-5-13(10-19-16)18(24)21-14-6-3-12(4-7-14)17(23)20-11-15-2-1-9-25-15/h1-10H,11H2,(H,19,22)(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8317 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.41706	SlogP: 2.4529	Reactive groups: 0

Topological Properties
Globularity: 0.0210671	Sterimol/B1: 2.51096	Sterimol/B2: 2.74294	Sterimol/B3: 4.57549
Sterimol/B4: 5.95565	Sterimol/L: 20.2898

Surface and Volume Properties
Accessible surface: 605.859	Positive charged surface: 301.476	Negative charged surface: 304.383	Volume: 316.625
Hydrophobic surface: 440.881	Hydrophilic surface: 164.978

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: no related molecules available.