MMsINC Database Search


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MMsINC code: MMs01233615

Type: Ionized
Formula: C₁₀H₁₆ClN₂O₂S+

SMILES:

Clc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1

InChI:

InChI=1/C10H15ClN2O2S/c1-13(2)8-7-12-16(14,15)10-5-3-9(11)4-6-10/h3-6,12H,7-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1942 kcal/mol

Physical Properties
Molecular Weight: 263.769 g/mol	logS: -1.83065	SlogP: -0.2372	Reactive groups: 0

Topological Properties
Globularity: 0.123221	Sterimol/B1: 2.98466	Sterimol/B2: 3.89826	Sterimol/B3: 4.29032
Sterimol/B4: 5.05442	Sterimol/L: 14.2067

Surface and Volume Properties
Accessible surface: 481.251	Positive charged surface: 298.17	Negative charged surface: 183.081	Volume: 238.5
Hydrophobic surface: 341.168	Hydrophilic surface: 140.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01233614
ENAMINE-ZINC00577390