MMsINC Database Search


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MMsINC code: MMs02788369

Type: Neutral
Formula: C₁₉H₂₃N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C19H23N3O2S2/c1-15-11-13-22(14-12-15)26(23,24)18-9-7-17(8-10-18)21-19(25)20-16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.991 kcal/mol

Physical Properties
Molecular Weight: 389.544 g/mol	logS: -5.65162	SlogP: 3.9161	Reactive groups: 0

Topological Properties
Globularity: 0.0438225	Sterimol/B1: 3.11636	Sterimol/B2: 3.2851	Sterimol/B3: 5.08581
Sterimol/B4: 5.23726	Sterimol/L: 20.426

Surface and Volume Properties
Accessible surface: 640.695	Positive charged surface: 388.297	Negative charged surface: 252.399	Volume: 357
Hydrophobic surface: 483.536	Hydrophilic surface: 157.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.