MMsINC Database Search


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MMsINC code: MMs00931304

Type: Neutral
Formula: C₂₀H₂₂ClNO₄S

SMILES:

Clc1ccc(cc1)CN(C(=O)COc1cc(ccc1)C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C20H22ClNO4S/c1-15-3-2-4-19(11-15)26-13-20(23)22(18-9-10-27(24,25)14-18)12-16-5-7-17(21)8-6-16/h2-8,11,18H,9-10,12-14H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1948 kcal/mol

Physical Properties
Molecular Weight: 407.918 g/mol	logS: -4.93973	SlogP: 3.50952	Reactive groups: 0

Topological Properties
Globularity: 0.0824566	Sterimol/B1: 3.14609	Sterimol/B2: 4.69661	Sterimol/B3: 5.31826
Sterimol/B4: 8.65228	Sterimol/L: 15.9735

Surface and Volume Properties
Accessible surface: 648.948	Positive charged surface: 319.958	Negative charged surface: 328.99	Volume: 365.25
Hydrophobic surface: 539.681	Hydrophilic surface: 109.267

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.