MMsINC Database Search


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MMsINC code: MMs00509401

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(OC)cc1

InChI:

InChI=1/C17H18ClN3O5S/c1-25-14-4-2-12(17(22)20-16-5-3-13(18)11-19-16)10-15(14)27(23,24)21-6-8-26-9-7-21/h2-5,10-11H,6-9H2,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5035 kcal/mol

Physical Properties
Molecular Weight: 411.866 g/mol	logS: -3.3977	SlogP: 2.0168	Reactive groups: 0

Topological Properties
Globularity: 0.0373466	Sterimol/B1: 2.14566	Sterimol/B2: 3.10181	Sterimol/B3: 4.23345
Sterimol/B4: 8.47007	Sterimol/L: 19.037

Surface and Volume Properties
Accessible surface: 628.894	Positive charged surface: 394.581	Negative charged surface: 234.313	Volume: 344.125
Hydrophobic surface: 508.77	Hydrophilic surface: 120.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.