MMsINC Database Search


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MMsINC code: MMs00211430

Type: Ionized
Formula: C₁₇H₁₉ClN₃O₄S+

SMILES:

Clc1ccc(cc1)C[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1

InChI:

InChI=1/C17H18ClN3O4S/c18-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)26(24,25)17-7-5-16(6-8-17)21(22)23/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.202 kcal/mol

Physical Properties
Molecular Weight: 396.875 g/mol	logS: -4.6132	SlogP: 1.604	Reactive groups: 0

Topological Properties
Globularity: 0.155376	Sterimol/B1: 3.98669	Sterimol/B2: 4.19248	Sterimol/B3: 4.38961
Sterimol/B4: 6.6524	Sterimol/L: 15.7975

Surface and Volume Properties
Accessible surface: 597.208	Positive charged surface: 287.789	Negative charged surface: 309.419	Volume: 345
Hydrophobic surface: 432.555	Hydrophilic surface: 164.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00211429
ASINEX-ZINC00896736