MMsINC Database Search


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MMsINC code: MMs00931306

Type: Neutral
Formula: C₂₁H₂₂ClNO₄S

SMILES:

Clc1ccc(cc1)CN(C(=O)c1ccc(OCC=C)cc1)C1CCS(=O)(=O)C1

InChI:

InChI=1/C21H22ClNO4S/c1-2-12-27-20-9-5-17(6-10-20)21(24)23(19-11-13-28(25,26)15-19)14-16-3-7-18(22)8-4-16/h2-10,19H,1,11-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=260.607 kcal/mol

Physical Properties
Molecular Weight: 419.929 g/mol	logS: -4.9356	SlogP: 4.0007	Reactive groups: 0

Topological Properties
Globularity: 0.200531	Sterimol/B1: 4.13515	Sterimol/B2: 5.15211	Sterimol/B3: 5.81246
Sterimol/B4: 7.32318	Sterimol/L: 15.5897

Surface and Volume Properties
Accessible surface: 636.073	Positive charged surface: 311.161	Negative charged surface: 324.912	Volume: 371.875
Hydrophobic surface: 464.498	Hydrophilic surface: 171.575

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.