MMsINC Database Search


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MMsINC code: MMs01267514

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C21H19ClN2O4S/c22-18-10-9-16(29(26,27)24-12-2-1-3-13-24)14-17(18)21(25)28-19-8-4-6-15-7-5-11-23-20(15)19/h4-11,14H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6259 kcal/mol

Physical Properties
Molecular Weight: 430.912 g/mol	logS: -5.48948	SlogP: 4.282	Reactive groups: 0

Topological Properties
Globularity: 0.101537	Sterimol/B1: 2.3188	Sterimol/B2: 5.3196	Sterimol/B3: 5.40797
Sterimol/B4: 6.1792	Sterimol/L: 16.7592

Surface and Volume Properties
Accessible surface: 661.8	Positive charged surface: 381.479	Negative charged surface: 275.189	Volume: 374.625
Hydrophobic surface: 578.485	Hydrophilic surface: 83.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.