MMsINC Database Search


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MMsINC code: MMs02586152

Type: Neutral
Formula: C₂₀H₂₂ClNO₄S

SMILES:

Clc1ccc(OCC(=O)N(CCc2ccccc2)C2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C20H22ClNO4S/c21-17-6-8-19(9-7-17)26-14-20(23)22(18-11-13-27(24,25)15-18)12-10-16-4-2-1-3-5-16/h1-9,18H,10-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2076 kcal/mol

Physical Properties
Molecular Weight: 407.918 g/mol	logS: -4.52728	SlogP: 2.97717	Reactive groups: 0

Topological Properties
Globularity: 0.0486065	Sterimol/B1: 3.32213	Sterimol/B2: 3.3754	Sterimol/B3: 3.78501
Sterimol/B4: 8.81828	Sterimol/L: 19.4103

Surface and Volume Properties
Accessible surface: 663.023	Positive charged surface: 313.479	Negative charged surface: 349.544	Volume: 367.25
Hydrophobic surface: 552.434	Hydrophilic surface: 110.589

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.