MMsINC Database Search


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MMsINC code: MMs00186694

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1cc(OC)ccc1OC

InChI:

InChI=1/C20H25NO4S/c1-24-18-8-9-19(25-2)20(15-18)26(22,23)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9077 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.17073	SlogP: 3.34717	Reactive groups: 0

Topological Properties
Globularity: 0.156985	Sterimol/B1: 2.43698	Sterimol/B2: 3.61395	Sterimol/B3: 5.652
Sterimol/B4: 8.46422	Sterimol/L: 16.2298

Surface and Volume Properties
Accessible surface: 613.423	Positive charged surface: 419.648	Negative charged surface: 193.774	Volume: 357.5
Hydrophobic surface: 546.453	Hydrophilic surface: 66.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.