MMsINC Database Search


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MMsINC code: MMs03313739

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)Cc1ccccc1)CC

InChI:

InChI=1/C11H13N3O2S2/c1-2-10-12-13-11(17-10)14-18(15,16)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1551 kcal/mol

Physical Properties
Molecular Weight: 283.376 g/mol	logS: -3.12303	SlogP: 2.30877	Reactive groups: 0

Topological Properties
Globularity: 0.0395975	Sterimol/B1: 3.3075	Sterimol/B2: 3.38505	Sterimol/B3: 3.60558
Sterimol/B4: 5.13912	Sterimol/L: 16.1131

Surface and Volume Properties
Accessible surface: 495.076	Positive charged surface: 265.833	Negative charged surface: 229.243	Volume: 243.125
Hydrophobic surface: 357.593	Hydrophilic surface: 137.483

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.