MMsINC Database Search


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MMsINC code: MMs02780727

Type: Neutral
Formula: C₁₁H₈ClIN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)Nc2ncc(Cl)cc2)cc1

InChI:

InChI=1/C11H8ClIN2O2S/c12-8-1-6-11(14-7-8)15-18(16,17)10-4-2-9(13)3-5-10/h1-7H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9443 kcal/mol

Physical Properties
Molecular Weight: 394.62 g/mol	logS: -3.82565	SlogP: 3.1404	Reactive groups: 0

Topological Properties
Globularity: 0.146295	Sterimol/B1: 3.27013	Sterimol/B2: 3.89411	Sterimol/B3: 4.63013
Sterimol/B4: 6.05737	Sterimol/L: 13.3042

Surface and Volume Properties
Accessible surface: 484.403	Positive charged surface: 165.433	Negative charged surface: 318.971	Volume: 254.375
Hydrophobic surface: 393.474	Hydrophilic surface: 90.929

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.