MMsINC Database Search


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MMsINC code: MMs01692643

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1cccc1C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H17NOS/c1-14(20-19(21)18-8-5-13-22-18)15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3731 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.85917	SlogP: 5.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0491919	Sterimol/B1: 2.3138	Sterimol/B2: 2.33386	Sterimol/B3: 4.57802
Sterimol/B4: 7.53263	Sterimol/L: 18.0868

Surface and Volume Properties
Accessible surface: 573.129	Positive charged surface: 263.823	Negative charged surface: 298.167	Volume: 305
Hydrophobic surface: 516.597	Hydrophilic surface: 56.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.