MMsINC Database Search


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MMsINC code: MMs00931299

Type: Neutral
Formula: C₂₀H₂₂ClNO₄S

SMILES:

Clc1ccc(cc1)CN(C(=O)COc1ccccc1C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C20H22ClNO4S/c1-15-4-2-3-5-19(15)26-13-20(23)22(18-10-11-27(24,25)14-18)12-16-6-8-17(21)9-7-16/h2-9,18H,10-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0833 kcal/mol

Physical Properties
Molecular Weight: 407.918 g/mol	logS: -4.62628	SlogP: 3.50952	Reactive groups: 0

Topological Properties
Globularity: 0.107052	Sterimol/B1: 2.99353	Sterimol/B2: 3.70893	Sterimol/B3: 4.98785
Sterimol/B4: 9.64646	Sterimol/L: 15.3767

Surface and Volume Properties
Accessible surface: 638.568	Positive charged surface: 319.402	Negative charged surface: 319.166	Volume: 364.875
Hydrophobic surface: 539.795	Hydrophilic surface: 98.773

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.