MMsINC Database Search


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MMsINC code: MMs00715097

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1cccc1CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17NOS/c21-19(20-14-17-12-7-13-22-17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-13,18H,14H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5096 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.80951	SlogP: 4.4628	Reactive groups: 0

Topological Properties
Globularity: 0.144568	Sterimol/B1: 2.83379	Sterimol/B2: 3.50666	Sterimol/B3: 4.23397
Sterimol/B4: 7.80893	Sterimol/L: 15.8318

Surface and Volume Properties
Accessible surface: 567.466	Positive charged surface: 294.607	Negative charged surface: 272.859	Volume: 303.875
Hydrophobic surface: 531.679	Hydrophilic surface: 35.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.