MMsINC Database Search


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MMsINC code: MMs00117019

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.2332 kcal/mol

Physical Properties
Molecular Weight: 283.376 g/mol	logS: -3.69421	SlogP: 2.29137	Reactive groups: 0

Topological Properties
Globularity: 0.0589649	Sterimol/B1: 3.3849	Sterimol/B2: 3.9016	Sterimol/B3: 3.90892
Sterimol/B4: 5.32533	Sterimol/L: 15.0386

Surface and Volume Properties
Accessible surface: 493.456	Positive charged surface: 258.157	Negative charged surface: 235.299	Volume: 244.375
Hydrophobic surface: 354.021	Hydrophilic surface: 139.435

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.