MMsINC Database Search


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MMsINC code: MMs00264950

Type: Neutral
Formula: C₁₅H₁₅N₃O₄S₂

SMILES:

S(=O)(=O)(NNC(=S)NC(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C15H15N3O4S2/c1-22-12-7-9-13(10-8-12)24(20,21)18-17-15(23)16-14(19)11-5-3-2-4-6-11/h2-10,18H,1H3,(H2,16,17,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.543 kcal/mol

Physical Properties
Molecular Weight: 365.434 g/mol	logS: -4.89019	SlogP: 1.193	Reactive groups: 0

Topological Properties
Globularity: 0.0211759	Sterimol/B1: 3.21618	Sterimol/B2: 3.61705	Sterimol/B3: 4.15961
Sterimol/B4: 5.86432	Sterimol/L: 19.1109

Surface and Volume Properties
Accessible surface: 594.665	Positive charged surface: 301.458	Negative charged surface: 293.207	Volume: 310.625
Hydrophobic surface: 394.374	Hydrophilic surface: 200.291

Pharmacophoric Properties
Hydrogen bond donors: 3	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.