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MMsINC code: MMs01318130

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₄S₂

SMILES:

Clc1cc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)oc2cc1

InChI:

InChI=1/C19H18ClN3O4S2/c20-13-3-8-17-16(11-13)22-19(27-17)28-12-18(24)21-14-4-6-15(7-5-14)29(25,26)23-9-1-2-10-23/h3-8,11H,1-2,9-10,12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5318 kcal/mol

Physical Properties
Molecular Weight: 451.955 g/mol	logS: -6.83469	SlogP: 3.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0401976	Sterimol/B1: 3.34747	Sterimol/B2: 4.1493	Sterimol/B3: 4.32963
Sterimol/B4: 5.31553	Sterimol/L: 23.3062

Surface and Volume Properties
Accessible surface: 705.683	Positive charged surface: 375.743	Negative charged surface: 329.941	Volume: 378.75
Hydrophobic surface: 522.624	Hydrophilic surface: 183.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.