MMsINC Database Search


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MMsINC code: MMs01527682

Type: Neutral
Formula: C₁₂H₁₀ClIN₂O₂S

SMILES:

Ic1ccc(NS(=O)(=O)c2cc(N)c(Cl)cc2)cc1

InChI:

InChI=1/C12H10ClIN2O2S/c13-11-6-5-10(7-12(11)15)19(17,18)16-9-3-1-8(14)2-4-9/h1-7,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9347 kcal/mol

Physical Properties
Molecular Weight: 408.647 g/mol	logS: -4.49341	SlogP: 3.3276	Reactive groups: 0

Topological Properties
Globularity: 0.233179	Sterimol/B1: 2.49317	Sterimol/B2: 4.75232	Sterimol/B3: 5.50891
Sterimol/B4: 5.52	Sterimol/L: 13.4033

Surface and Volume Properties
Accessible surface: 505.654	Positive charged surface: 192.749	Negative charged surface: 312.906	Volume: 268.875
Hydrophobic surface: 371.427	Hydrophilic surface: 134.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.