MMsINC Database Search


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MMsINC code: MMs01334958

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(Cc1occc1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C17H21NO2S/c1-14(9-10-15-6-3-2-4-7-15)18-17(19)13-21-12-16-8-5-11-20-16/h2-8,11,14H,9-10,12-13H2,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5118 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.63281	SlogP: 3.91667	Reactive groups: 0

Topological Properties
Globularity: 0.0445198	Sterimol/B1: 2.12453	Sterimol/B2: 2.93441	Sterimol/B3: 3.96764
Sterimol/B4: 7.3291	Sterimol/L: 19.8056

Surface and Volume Properties
Accessible surface: 613.819	Positive charged surface: 356.533	Negative charged surface: 257.286	Volume: 307.25
Hydrophobic surface: 507.582	Hydrophilic surface: 106.237

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.