MMsINC Database Search


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MMsINC code: MMs02947545

Type: Neutral
Formula: C₁₇H₁₈N₂S

SMILES:

S(CCCn1c2c(nc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2S/c1-14-7-9-15(10-8-14)20-12-4-11-19-13-18-16-5-2-3-6-17(16)19/h2-3,5-10,13H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6063 kcal/mol

Physical Properties
Molecular Weight: 282.411 g/mol	logS: -5.19002	SlogP: 4.79352	Reactive groups: 0

Topological Properties
Globularity: 0.0464824	Sterimol/B1: 2.73892	Sterimol/B2: 4.31885	Sterimol/B3: 4.89859
Sterimol/B4: 4.92683	Sterimol/L: 18.037

Surface and Volume Properties
Accessible surface: 556.64	Positive charged surface: 331.226	Negative charged surface: 225.414	Volume: 288.125
Hydrophobic surface: 493.192	Hydrophilic surface: 63.448

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.