MMsINC Database Search


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MMsINC code: MMs01593267

Type: Neutral
Formula: C₁₀H₁₆ClN₃O₂S

SMILES:

Clc1ncc(S(=O)(=O)NCCCN(C)C)cc1

InChI:

InChI=1/C10H16ClN3O2S/c1-14(2)7-3-6-13-17(15,16)9-4-5-10(11)12-8-9/h4-5,8,13H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.69061 kcal/mol

Physical Properties
Molecular Weight: 277.776 g/mol	logS: -1.10993	SlogP: 0.965	Reactive groups: 0

Topological Properties
Globularity: 0.108437	Sterimol/B1: 1.96905	Sterimol/B2: 4.91287	Sterimol/B3: 5.20043
Sterimol/B4: 5.30037	Sterimol/L: 14.8403

Surface and Volume Properties
Accessible surface: 497.104	Positive charged surface: 310.261	Negative charged surface: 186.844	Volume: 244.5
Hydrophobic surface: 386.709	Hydrophilic surface: 110.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs01593268
ENAMINE-ZINC05156566