MMsINC Database Search


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MMsINC code: MMs00753006

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1cccc1CNC(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5599 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.59343	SlogP: 4.54037	Reactive groups: 0

Topological Properties
Globularity: 0.0282681	Sterimol/B1: 2.49638	Sterimol/B2: 3.61154	Sterimol/B3: 3.91817
Sterimol/B4: 4.12743	Sterimol/L: 20.099

Surface and Volume Properties
Accessible surface: 586.601	Positive charged surface: 296.037	Negative charged surface: 279.492	Volume: 303.75
Hydrophobic surface: 537.653	Hydrophilic surface: 48.948

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.