MMsINC Database Search


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MMsINC code: MMs01228533

Type: Ionized
Formula: C₁₀H₁₅ClN₃O₂S+

SMILES:

Clc1ncc(S(=O)(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C10H14ClN3O2S/c1-13-4-6-14(7-5-13)17(15,16)9-2-3-10(11)12-8-9/h2-3,8H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7423 kcal/mol

Physical Properties
Molecular Weight: 276.768 g/mol	logS: -1.10819	SlogP: -0.746	Reactive groups: 0

Topological Properties
Globularity: 0.159378	Sterimol/B1: 3.47057	Sterimol/B2: 3.65128	Sterimol/B3: 4.03598
Sterimol/B4: 5.43395	Sterimol/L: 13.7486

Surface and Volume Properties
Accessible surface: 455.334	Positive charged surface: 280.663	Negative charged surface: 174.671	Volume: 238.25
Hydrophobic surface: 321.493	Hydrophilic surface: 133.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01228532
ENAMINE-ZINC00339779