MMsINC Database Search


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MMsINC code: MMs02789004

Type: Neutral
Formula: C₂₁H₂₀O₄S

SMILES:

S(=O)(=O)(C(CC(=O)c1ccc(cc1)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C21H20O4S/c1-15-5-9-17(10-6-15)19(22)14-21(20-4-3-13-25-20)26(23,24)18-11-7-16(2)8-12-18/h3-13,21H,14H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4165 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.97405	SlogP: 4.77994	Reactive groups: 0

Topological Properties
Globularity: 0.0390111	Sterimol/B1: 3.8409	Sterimol/B2: 3.97965	Sterimol/B3: 4.07698
Sterimol/B4: 6.40012	Sterimol/L: 18.4024

Surface and Volume Properties
Accessible surface: 620.353	Positive charged surface: 333.984	Negative charged surface: 286.369	Volume: 347
Hydrophobic surface: 554.315	Hydrophilic surface: 66.038

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