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MMsINC code: MMs01700483

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S₂

SMILES:

S(=O)(=O)(N)c1ccc(cc1)C(NC(=S)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C16H19N3O3S2/c1-11(12-6-8-15(9-7-12)24(17,20)21)18-16(23)19-13-4-3-5-14(10-13)22-2/h3-11H,1-2H3,(H2,17,20,21)(H2,18,19,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1095 kcal/mol

Physical Properties
Molecular Weight: 365.478 g/mol	logS: -5.01693	SlogP: 2.4857	Reactive groups: 0

Topological Properties
Globularity: 0.0448635	Sterimol/B1: 1.969	Sterimol/B2: 3.26641	Sterimol/B3: 4.9981
Sterimol/B4: 6.04776	Sterimol/L: 19.8756

Surface and Volume Properties
Accessible surface: 612.665	Positive charged surface: 354.569	Negative charged surface: 258.096	Volume: 324.875
Hydrophobic surface: 377.493	Hydrophilic surface: 235.172

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01700484
ENAMINE-ZINC06822655