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MMsINC code: MMs01517898

Type: Neutral
Formula: C₂₁H₂₇ClN₃O₃S+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCN(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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.01 kcal/mol

Physical Properties
Molecular Weight: 436.984 g/mol	logS: -5.55586	SlogP: 1.9913	Reactive groups: 0

Topological Properties
Globularity: 0.134618	Sterimol/B1: 2.21823	Sterimol/B2: 3.47288	Sterimol/B3: 4.29659
Sterimol/B4: 11.0528	Sterimol/L: 15.5744

Surface and Volume Properties
Accessible surface: 639.425	Positive charged surface: 389.122	Negative charged surface: 250.303	Volume: 407.875
Hydrophobic surface: 507.074	Hydrophilic surface: 132.351

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01517899
ENAMINE-ZINC03584182