MMsINC Database Search


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MMsINC code: MMs01498265

Type: Tautomer
Formula: C₂₀H₂₃ClFN₃O₃S

SMILES:

Clc1cc(F)c(NC(=O)CN2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)cc1

InChI:

InChI=1/C20H23ClFN3O3S/c1-14-3-5-17(11-15(14)2)29(27,28)25-9-7-24(8-10-25)13-20(26)23-19-6-4-16(21)12-18(19)22/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.344 kcal/mol

Physical Properties
Molecular Weight: 439.939 g/mol	logS: -5.31871	SlogP: 3.04094	Reactive groups: 0

Topological Properties
Globularity: 0.0518727	Sterimol/B1: 3.20943	Sterimol/B2: 3.34008	Sterimol/B3: 5.17257
Sterimol/B4: 7.00719	Sterimol/L: 20.1087

Surface and Volume Properties
Accessible surface: 692.111	Positive charged surface: 388.63	Negative charged surface: 303.481	Volume: 385
Hydrophobic surface: 603.272	Hydrophilic surface: 88.839

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

search links for this molecule:

Parent related molecule:

MMs01498264
ENAMINE-ZINC03539312