MMsINC Database Search


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MMsINC code: MMs02638442

Type: Neutral
Formula: C₁₁H₁₃N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)CC

InChI:

InChI=1/C11H13N3O2S2/c1-3-10-12-13-11(17-10)14-18(15,16)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9271 kcal/mol

Physical Properties
Molecular Weight: 283.376 g/mol	logS: -3.65291	SlogP: 2.20969	Reactive groups: 0

Topological Properties
Globularity: 0.0703325	Sterimol/B1: 3.60099	Sterimol/B2: 3.70473	Sterimol/B3: 3.76866
Sterimol/B4: 6.34451	Sterimol/L: 14.5301

Surface and Volume Properties
Accessible surface: 484.106	Positive charged surface: 258.69	Negative charged surface: 225.415	Volume: 242.875
Hydrophobic surface: 346.39	Hydrophilic surface: 137.716

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.