MMsINC Database Search


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MMsINC code: MMs00520172

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCCc2ccncc2)cc1

InChI:

InChI=1/C13H13ClN2O2S/c14-12-1-3-13(4-2-12)19(17,18)16-10-7-11-5-8-15-9-6-11/h1-6,8-9,16H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0921 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.52838	SlogP: 2.25597	Reactive groups: 0

Topological Properties
Globularity: 0.120915	Sterimol/B1: 2.83446	Sterimol/B2: 4.37736	Sterimol/B3: 4.4421
Sterimol/B4: 5.74651	Sterimol/L: 13.9434

Surface and Volume Properties
Accessible surface: 506.555	Positive charged surface: 267.206	Negative charged surface: 239.349	Volume: 256
Hydrophobic surface: 407.073	Hydrophilic surface: 99.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.