MMsINC Database Search


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MMsINC code: MMs01563119

Type: Neutral
Formula: C₁₉H₂₂ClN₄O₃S+

SMILES:

Clc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C19H21ClN4O3S/c1-4-11-24-17-8-6-5-7-16(17)21-19(24)22-18(25)14-12-13(9-10-15(14)20)28(26,27)23(2)3/h5-10,12H,4,11H2,1-3H3,(H,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.6362 kcal/mol

Physical Properties
Molecular Weight: 421.929 g/mol	logS: -5.42276	SlogP: 3.2878	Reactive groups: 0

Topological Properties
Globularity: 0.073447	Sterimol/B1: 2.17092	Sterimol/B2: 3.29701	Sterimol/B3: 5.82272
Sterimol/B4: 9.40969	Sterimol/L: 16.7739

Surface and Volume Properties
Accessible surface: 651.804	Positive charged surface: 382.853	Negative charged surface: 268.951	Volume: 379.25
Hydrophobic surface: 499.282	Hydrophilic surface: 152.522

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

MMs01563120
ENAMINE-ZINC04900152