MMsINC Database Search


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MMsINC code: MMs02738354

Type: Neutral
Formula: C₁₃H₁₁N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C13H11N3O2S2/c1-9-14-15-13(19-9)16-20(17,18)12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0484 kcal/mol

Physical Properties
Molecular Weight: 305.382 g/mol	logS: -4.8551	SlogP: 2.80052	Reactive groups: 0

Topological Properties
Globularity: 0.107194	Sterimol/B1: 2.59774	Sterimol/B2: 2.69067	Sterimol/B3: 4.71909
Sterimol/B4: 8.03245	Sterimol/L: 13.3573

Surface and Volume Properties
Accessible surface: 492.344	Positive charged surface: 222.727	Negative charged surface: 259.306	Volume: 255.625
Hydrophobic surface: 376.21	Hydrophilic surface: 116.134

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.