MMsINC Database Search


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MMsINC code: MMs03864955

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)NCC(C)C)cc1

InChI:

InChI=1/C20H25ClN2O3S/c1-15(2)12-22-20(24)14-23(13-17-6-4-16(3)5-7-17)27(25,26)19-10-8-18(21)9-11-19/h4-11,15H,12-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3515 kcal/mol

Physical Properties
Molecular Weight: 408.95 g/mol	logS: -5.17787	SlogP: 3.87792	Reactive groups: 0

Topological Properties
Globularity: 0.106753	Sterimol/B1: 2.3435	Sterimol/B2: 3.66833	Sterimol/B3: 5.54162
Sterimol/B4: 8.48319	Sterimol/L: 16.7144

Surface and Volume Properties
Accessible surface: 663.324	Positive charged surface: 363.855	Negative charged surface: 299.469	Volume: 381
Hydrophobic surface: 528.031	Hydrophilic surface: 135.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.