MMsINC Database Search


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MMsINC code: MMs00397502

Type: Ionized
Formula: C₁₉H₂₄ClN₂O₂S+

SMILES:

Clc1cc(S(=O)(=O)N2CC[NH+](CC2)C(C)c2ccccc2)ccc1C

InChI:

InChI=1/C19H23ClN2O2S/c1-15-8-9-18(14-19(15)20)25(23,24)22-12-10-21(11-13-22)16(2)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5205 kcal/mol

Physical Properties
Molecular Weight: 379.932 g/mol	logS: -4.31065	SlogP: 2.39432	Reactive groups: 0

Topological Properties
Globularity: 0.135499	Sterimol/B1: 2.93469	Sterimol/B2: 3.17541	Sterimol/B3: 6.25805
Sterimol/B4: 6.99127	Sterimol/L: 15.9946

Surface and Volume Properties
Accessible surface: 627.33	Positive charged surface: 355.409	Negative charged surface: 271.921	Volume: 358.5
Hydrophobic surface: 534.268	Hydrophilic surface: 93.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00397501
ASINEX-ZINC04894990