MMsINC Database Search


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MMsINC code: MMs00996499

Type: Neutral
Formula: C₂₂H₂₇NO₄S

SMILES:

S1(=O)(=O)CC(N(Cc2ccccc2)C(=O)C(Oc2cccc(C)c2C)C)CC1

InChI:

InChI=1/C22H27NO4S/c1-16-8-7-11-21(17(16)2)27-18(3)22(24)23(14-19-9-5-4-6-10-19)20-12-13-28(25,26)15-20/h4-11,18,20H,12-15H2,1-3H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.428 kcal/mol

Physical Properties
Molecular Weight: 401.527 g/mol	logS: -4.69312	SlogP: 3.55304	Reactive groups: 0

Topological Properties
Globularity: 0.127995	Sterimol/B1: 3.00619	Sterimol/B2: 5.40313	Sterimol/B3: 5.52398
Sterimol/B4: 7.25681	Sterimol/L: 16.0192

Surface and Volume Properties
Accessible surface: 647.624	Positive charged surface: 362.968	Negative charged surface: 284.656	Volume: 385.5
Hydrophobic surface: 535.177	Hydrophilic surface: 112.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.