MMsINC Database Search


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MMsINC code: MMs02039766

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2ccccc2OCC)nc1

InChI:

InChI=1/C20H20ClN3O2S/c1-2-26-18-6-4-3-5-16(18)19(25)22-11-12-27-20-23-13-17(24-20)14-7-9-15(21)10-8-14/h3-10,13H,2,11-12H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4493 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -7.05977	SlogP: 4.6509	Reactive groups: 0

Topological Properties
Globularity: 0.00364607	Sterimol/B1: 1.969	Sterimol/B2: 2.37849	Sterimol/B3: 2.37852
Sterimol/B4: 8.27777	Sterimol/L: 23.5295

Surface and Volume Properties
Accessible surface: 698.115	Positive charged surface: 400.646	Negative charged surface: 297.469	Volume: 373.5
Hydrophobic surface: 557.219	Hydrophilic surface: 140.896

Pharmacophoric Properties
Hydrogen bond donors: 3	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.