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MMsINC code: MMs01723544

Type: Tautomer
Formula: C₁₇H₂₀ClN₃O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CNCc1sccc1

InChI:

InChI=1/C17H20ClN3O3S2/c18-15-6-5-14(26(23,24)21-7-1-2-8-21)10-16(15)20-17(22)12-19-11-13-4-3-9-25-13/h3-6,9-10,19H,1-2,7-8,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2427 kcal/mol

Physical Properties
Molecular Weight: 413.95 g/mol	logS: -4.12871	SlogP: 3.1807	Reactive groups: 0

Topological Properties
Globularity: 0.0690207	Sterimol/B1: 3.43897	Sterimol/B2: 3.5634	Sterimol/B3: 4.8385
Sterimol/B4: 8.36528	Sterimol/L: 17.668

Surface and Volume Properties
Accessible surface: 664.388	Positive charged surface: 365.726	Negative charged surface: 298.662	Volume: 358.75
Hydrophobic surface: 547.136	Hydrophilic surface: 117.252

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01723543
ENAMINE-ZINC07158368