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MMsINC code: MMs01512526

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₃O₃S+

SMILES:

Clc1ccccc1CNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1

InChI:

InChI=1/C19H21Cl2N3O3S/c20-16-5-7-17(8-6-16)28(26,27)24-11-9-23(10-12-24)14-19(25)22-13-15-3-1-2-4-18(15)21/h1-8H,9-14H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3498 kcal/mol

Physical Properties
Molecular Weight: 443.375 g/mol	logS: -4.72983	SlogP: 1.4654	Reactive groups: 0

Topological Properties
Globularity: 0.0973904	Sterimol/B1: 2.75678	Sterimol/B2: 5.57908	Sterimol/B3: 5.6576
Sterimol/B4: 6.08519	Sterimol/L: 17.4791

Surface and Volume Properties
Accessible surface: 678.964	Positive charged surface: 354.194	Negative charged surface: 324.771	Volume: 387.25
Hydrophobic surface: 552.452	Hydrophilic surface: 126.512

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

MMs01512527
ENAMINE-ZINC03567909