MMsINC Database Search


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MMsINC code: MMs02101322

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1-c1nc(ncc1S(=O)(=O)C)-c1cccnc1

InChI:

InChI=1/C16H12ClN3O2S/c1-23(21,22)14-10-19-16(11-5-4-8-18-9-11)20-15(14)12-6-2-3-7-13(12)17/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3991 kcal/mol

Physical Properties
Molecular Weight: 345.81 g/mol	logS: -4.98542	SlogP: 3.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0886184	Sterimol/B1: 3.16836	Sterimol/B2: 3.63543	Sterimol/B3: 4.93155
Sterimol/B4: 6.35193	Sterimol/L: 14.2997

Surface and Volume Properties
Accessible surface: 522.51	Positive charged surface: 287.309	Negative charged surface: 228.939	Volume: 292.125
Hydrophobic surface: 436.054	Hydrophilic surface: 86.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.