MMsINC Database Search


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MMsINC code: MMs02963526

Type: Neutral
Formula: C₂₀H₂₅NO₄S

SMILES:

S(=O)(=O)(CCC(=O)NC(CCc1ccccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO4S/c1-16(8-9-17-6-4-3-5-7-17)21-20(22)14-15-26(23,24)19-12-10-18(25-2)11-13-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8231 kcal/mol

Physical Properties
Molecular Weight: 375.489 g/mol	logS: -3.98879	SlogP: 2.99647	Reactive groups: 0

Topological Properties
Globularity: 0.0535554	Sterimol/B1: 1.969	Sterimol/B2: 3.00786	Sterimol/B3: 5.40539
Sterimol/B4: 7.08892	Sterimol/L: 21.7234

Surface and Volume Properties
Accessible surface: 680.953	Positive charged surface: 419.907	Negative charged surface: 261.046	Volume: 362.625
Hydrophobic surface: 558.702	Hydrophilic surface: 122.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.