MMsINC Database Search


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MMsINC code: MMs01035690

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1c(ccc1C(=O)NCCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H17NOS/c21-19(20-14-13-15-7-3-1-4-8-15)18-12-11-17(22-18)16-9-5-2-6-10-16/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)=57.4905 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.56223	SlogP: 4.38757	Reactive groups: 0

Topological Properties
Globularity: 0.0265664	Sterimol/B1: 3.61721	Sterimol/B2: 3.61769	Sterimol/B3: 4.4463
Sterimol/B4: 5.1254	Sterimol/L: 19.7927

Surface and Volume Properties
Accessible surface: 585.221	Positive charged surface: 300.813	Negative charged surface: 284.408	Volume: 307.125
Hydrophobic surface: 536.838	Hydrophilic surface: 48.383

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.