MMsINC Database Search


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MMsINC code: MMs01076153

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=S)Nc2ccccc2)cc1

InChI:

InChI=1/C17H19N3O2S2/c21-24(22,20-12-4-5-13-20)16-10-8-15(9-11-16)19-17(23)18-14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2,(H2,18,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.91 kcal/mol

Physical Properties
Molecular Weight: 361.49 g/mol	logS: -4.93463	SlogP: 3.28	Reactive groups: 0

Topological Properties
Globularity: 0.0654157	Sterimol/B1: 3.16279	Sterimol/B2: 3.93688	Sterimol/B3: 4.78948
Sterimol/B4: 5.07871	Sterimol/L: 18.3098

Surface and Volume Properties
Accessible surface: 599.484	Positive charged surface: 353.398	Negative charged surface: 246.086	Volume: 325.875
Hydrophobic surface: 457.451	Hydrophilic surface: 142.033

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.