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MMsINC code: MMs01517899

Type: Tautomer
Formula: C₂₁H₂₆ClN₃O₃S

SMILES:

Clc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C(C)C)CC1

InChI:

InChI=1/C21H26ClN3O3S/c1-16(2)17-7-9-18(10-8-17)29(27,28)25-13-11-24(12-14-25)15-21(26)23-20-6-4-3-5-19(20)22/h3-10,16H,11-15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.564 kcal/mol

Physical Properties
Molecular Weight: 435.976 g/mol	logS: -5.58025	SlogP: 3.4084	Reactive groups: 0

Topological Properties
Globularity: 0.0472814	Sterimol/B1: 3.72515	Sterimol/B2: 4.41905	Sterimol/B3: 4.54516
Sterimol/B4: 5.93903	Sterimol/L: 21.0883

Surface and Volume Properties
Accessible surface: 709.869	Positive charged surface: 425.885	Negative charged surface: 283.984	Volume: 400.5
Hydrophobic surface: 585.049	Hydrophilic surface: 124.82

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:

MMs01517898
ENAMINE-ZINC03584182