MMsINC Database Search


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MMsINC code: MMs02382993

Type: Neutral
Formula: C₁₀H₉ClN₄O₂S

SMILES:

Clc1cnc(nc1)NS(=O)(=O)c1cc(N)ccc1

InChI:

InChI=1/C10H9ClN4O2S/c11-7-5-13-10(14-6-7)15-18(16,17)9-3-1-2-8(12)4-9/h1-6H,12H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.7895 kcal/mol

Physical Properties
Molecular Weight: 284.727 g/mol	logS: -3.00649	SlogP: 1.513	Reactive groups: 0

Topological Properties
Globularity: 0.128993	Sterimol/B1: 2.63173	Sterimol/B2: 3.47399	Sterimol/B3: 3.93756
Sterimol/B4: 6.63402	Sterimol/L: 13.0399

Surface and Volume Properties
Accessible surface: 448.063	Positive charged surface: 233.291	Negative charged surface: 214.772	Volume: 226.125
Hydrophobic surface: 273.914	Hydrophilic surface: 174.149

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.