MMsINC Database Search


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MMsINC code: MMs03318026

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₃S

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1ccccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C18H12ClN3O3S/c19-14-9-8-12(18-21-17-16(25-18)7-4-10-20-17)11-15(14)22-26(23,24)13-5-2-1-3-6-13/h1-11,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1891 kcal/mol

Physical Properties
Molecular Weight: 385.831 g/mol	logS: -7.54816	SlogP: 4.344	Reactive groups: 0

Topological Properties
Globularity: 0.129556	Sterimol/B1: 2.097	Sterimol/B2: 2.35891	Sterimol/B3: 6.20433
Sterimol/B4: 8.26679	Sterimol/L: 15.7301

Surface and Volume Properties
Accessible surface: 582.585	Positive charged surface: 282.187	Negative charged surface: 300.398	Volume: 322.875
Hydrophobic surface: 449.925	Hydrophilic surface: 132.66

Pharmacophoric Properties
Hydrogen bond donors: 1	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.