MMsINC Database Search


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MMsINC code: MMs00376412

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccc(S(=O)(=O)NCC([NH+]2CCN(CC2)C(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-16(25)23-11-13-24(14-12-23)20(17-5-3-2-4-6-17)15-22-28(26,27)19-9-7-18(21)8-10-19/h2-10,20,22H,11-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0085 kcal/mol

Physical Properties
Molecular Weight: 422.957 g/mol	logS: -3.82133	SlogP: 1.2021	Reactive groups: 0

Topological Properties
Globularity: 0.110412	Sterimol/B1: 3.37852	Sterimol/B2: 3.47276	Sterimol/B3: 4.24653
Sterimol/B4: 10.891	Sterimol/L: 15.9892

Surface and Volume Properties
Accessible surface: 679.469	Positive charged surface: 386.805	Negative charged surface: 292.664	Volume: 391.375
Hydrophobic surface: 556.11	Hydrophilic surface: 123.359

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00376411
ASINEX-ZINC04837905