MMsINC Database Search


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MMsINC code: MMs01729081

Type: Neutral
Formula: C₁₇H₁₉N₂S-

SMILES:

S1c2cc(ccc2N(C)[C-]1c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.333 kcal/mol

Physical Properties
Molecular Weight: 283.419 g/mol	logS: -4.68926	SlogP: 4.14071	Reactive groups: 0

Topological Properties
Globularity: 0.017196	Sterimol/B1: 2.77478	Sterimol/B2: 3.10432	Sterimol/B3: 3.1177
Sterimol/B4: 4.86176	Sterimol/L: 17.2334

Surface and Volume Properties
Accessible surface: 533.743	Positive charged surface: 357.397	Negative charged surface: 176.346	Volume: 290.75
Hydrophobic surface: 488.9	Hydrophilic surface: 44.843

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	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: no related molecules available.