MMsINC Database Search


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MMsINC code: MMs01396949

Type: Ionized
Formula: C₁₇H₂₀ClN₂O₂S₂+

SMILES:

Clc1sc(S(=O)(=O)N2CC[NH+](CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2O2S2/c18-16-8-9-17(23-16)24(21,22)20-13-11-19(12-14-20)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2569 kcal/mol

Physical Properties
Molecular Weight: 383.944 g/mol	logS: -4.60506	SlogP: 2.0041	Reactive groups: 0

Topological Properties
Globularity: 0.127747	Sterimol/B1: 3.60183	Sterimol/B2: 4.98898	Sterimol/B3: 5.10785
Sterimol/B4: 5.71273	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 613.747	Positive charged surface: 327.031	Negative charged surface: 286.716	Volume: 343.125
Hydrophobic surface: 518.473	Hydrophilic surface: 95.274

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:

MMs01396948
ENAMINE-ZINC03363033