MMsINC Database Search


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MMsINC code: MMs00113004

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C17H21NO3S/c19-22(20,18-13-16-7-4-12-21-16)17-10-8-15(9-11-17)14-5-2-1-3-6-14/h4,7-12,14,18H,1-3,5-6,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7844 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -5.69031	SlogP: 4.0722	Reactive groups: 0

Topological Properties
Globularity: 0.0651715	Sterimol/B1: 2.44817	Sterimol/B2: 3.36722	Sterimol/B3: 3.97839
Sterimol/B4: 7.32152	Sterimol/L: 17.3876

Surface and Volume Properties
Accessible surface: 571.533	Positive charged surface: 334.811	Negative charged surface: 236.722	Volume: 303.25
Hydrophobic surface: 471.312	Hydrophilic surface: 100.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.