MMsINC Database Search


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MMsINC code: MMs01667380

Type: Ionized
Formula: C₁₄H₁₈ClN₂O₃S-

SMILES:

Clc1ccc(cc1S(=O)([O-])=[NH])C(=O)NCC1CCCCC1

InChI:

InChI=1/C14H19ClN2O3S/c15-12-7-6-11(8-13(12)21(16,19)20)14(18)17-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H3,16,17,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8988 kcal/mol

Physical Properties
Molecular Weight: 329.828 g/mol	logS: -4.69067	SlogP: 2.6217	Reactive groups: 0

Topological Properties
Globularity: 0.0712342	Sterimol/B1: 2.66109	Sterimol/B2: 3.12804	Sterimol/B3: 4.29268
Sterimol/B4: 5.00278	Sterimol/L: 16.446

Surface and Volume Properties
Accessible surface: 539.318	Positive charged surface: 289.946	Negative charged surface: 249.373	Volume: 289
Hydrophobic surface: 394.389	Hydrophilic surface: 144.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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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Parent related molecule:

MMs01667379
ENAMINE-ZINC06510841