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MMsINC code: MMs01512445

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₃O₃S+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)cc(Cl)c1

InChI:

InChI=1/C19H21Cl2N3O3S/c1-14-2-4-18(5-3-14)28(26,27)24-8-6-23(7-9-24)13-19(25)22-17-11-15(20)10-16(21)12-17/h2-5,10-12H,6-9,13H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0978 kcal/mol

Physical Properties
Molecular Weight: 443.375 g/mol	logS: -5.25971	SlogP: 1.82972	Reactive groups: 0

Topological Properties
Globularity: 0.0928107	Sterimol/B1: 1.969	Sterimol/B2: 4.06638	Sterimol/B3: 4.08521
Sterimol/B4: 9.066	Sterimol/L: 16.6424

Surface and Volume Properties
Accessible surface: 674.025	Positive charged surface: 348.128	Negative charged surface: 325.897	Volume: 387.625
Hydrophobic surface: 553.01	Hydrophilic surface: 121.015

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

MMs01512446
ENAMINE-ZINC03567839