MMsINC Database Search


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MMsINC code: MMs01631294

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S₂

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=S)N(C(C)C)c2ccccc2)ccc1

InChI:

InChI=1/C18H23N3O2S2/c1-14(2)21(16-10-6-5-7-11-16)18(24)19-15-9-8-12-17(13-15)25(22,23)20(3)4/h5-14H,1-4H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.16 kcal/mol

Physical Properties
Molecular Weight: 377.533 g/mol	logS: -5.16762	SlogP: 3.5487	Reactive groups: 0

Topological Properties
Globularity: 0.12825	Sterimol/B1: 2.47724	Sterimol/B2: 3.71103	Sterimol/B3: 5.75832
Sterimol/B4: 7.65668	Sterimol/L: 15.2622

Surface and Volume Properties
Accessible surface: 602.205	Positive charged surface: 354.627	Negative charged surface: 247.578	Volume: 349.875
Hydrophobic surface: 444.666	Hydrophilic surface: 157.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.