MMsINC Database Search


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MMsINC code: MMs02233724

Type: Neutral
Formula: C₁₁H₁₁N₃O₄S₂

SMILES:

S\1CC(=O)N/C/1=N/C(=O)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C11H11N3O4S2/c1-7-2-4-8(5-3-7)20(17,18)14-10(16)13-11-12-9(15)6-19-11/h2-5H,6H2,1H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.1613 kcal/mol

Physical Properties
Molecular Weight: 313.358 g/mol	logS: -4.19127	SlogP: 0.61232	Reactive groups: 0

Topological Properties
Globularity: 0.0871626	Sterimol/B1: 2.39339	Sterimol/B2: 2.74154	Sterimol/B3: 4.43482
Sterimol/B4: 7.75213	Sterimol/L: 14.7712

Surface and Volume Properties
Accessible surface: 499.904	Positive charged surface: 263.361	Negative charged surface: 236.543	Volume: 248.25
Hydrophobic surface: 258.649	Hydrophilic surface: 241.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.