MMsINC Database Search


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MMsINC code: MMs01678231

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(N(CC1OCCC1)c1ccc(OC)cc1)c1cc(ccc1C)C

InChI:

InChI=1/C20H25NO4S/c1-15-6-7-16(2)20(13-15)26(22,23)21(14-19-5-4-12-25-19)17-8-10-18(24-3)11-9-17/h6-11,13,19H,4-5,12,14H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.425 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -4.50209	SlogP: 3.68634	Reactive groups: 0

Topological Properties
Globularity: 0.29215	Sterimol/B1: 2.20266	Sterimol/B2: 3.92992	Sterimol/B3: 7.08743
Sterimol/B4: 7.86078	Sterimol/L: 14.7528

Surface and Volume Properties
Accessible surface: 589.48	Positive charged surface: 397.541	Negative charged surface: 191.939	Volume: 356.75
Hydrophobic surface: 534.103	Hydrophilic surface: 55.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.