MMsINC Database Search


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MMsINC code: MMs02690169

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₃S

SMILES:

Clc1ccc(Nc2ncccc2S(=O)(=O)NC(=O)CC)cc1

InChI:

InChI=1/C14H14ClN3O3S/c1-2-13(19)18-22(20,21)12-4-3-9-16-14(12)17-11-7-5-10(15)6-8-11/h3-9H,2H2,1H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1934 kcal/mol

Physical Properties
Molecular Weight: 339.803 g/mol	logS: -3.42692	SlogP: 2.6935	Reactive groups: 0

Topological Properties
Globularity: 0.230154	Sterimol/B1: 2.20041	Sterimol/B2: 2.4732	Sterimol/B3: 6.59125
Sterimol/B4: 8.12402	Sterimol/L: 14.4379

Surface and Volume Properties
Accessible surface: 544.92	Positive charged surface: 279.12	Negative charged surface: 265.8	Volume: 286.375
Hydrophobic surface: 421.444	Hydrophilic surface: 123.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.