MMsINC Database Search


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MMsINC code: MMs01521416

Type: Neutral
Formula: C₁₉H₂₁NOS

SMILES:

S(Cc1ccccc1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C19H21NOS/c21-19(14-22-13-15-7-2-1-3-8-15)20-18-12-6-10-16-9-4-5-11-17(16)18/h1-5,7-9,11,18H,6,10,12-14H2,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3009 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -5.19165	SlogP: 4.47547	Reactive groups: 0

Topological Properties
Globularity: 0.0332995	Sterimol/B1: 2.35738	Sterimol/B2: 4.21425	Sterimol/B3: 4.96895
Sterimol/B4: 5.08603	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 586.779	Positive charged surface: 363.724	Negative charged surface: 223.055	Volume: 315.25
Hydrophobic surface: 518.834	Hydrophilic surface: 67.945

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.