MMsINC Database Search


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MMsINC code: MMs01305473

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC)CC)cc1C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C20H23ClN2O3S/c1-4-22(5-2)27(25,26)16-10-11-18(21)17(13-16)20(24)23-14(3)12-15-8-6-7-9-19(15)23/h6-11,13-14H,4-5,12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.044 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -5.06223	SlogP: 3.96187	Reactive groups: 0

Topological Properties
Globularity: 0.0661714	Sterimol/B1: 2.21822	Sterimol/B2: 2.74926	Sterimol/B3: 5.80128
Sterimol/B4: 7.97281	Sterimol/L: 17.2684

Surface and Volume Properties
Accessible surface: 596.087	Positive charged surface: 328.404	Negative charged surface: 267.682	Volume: 365.25
Hydrophobic surface: 487.939	Hydrophilic surface: 108.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.