MMsINC Database Search


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MMsINC code: MMs03241173

Type: Neutral
Formula: C₁₈H₁₇NS

SMILES:

S1c2c3N(CCC(c3ccc2)(C=C)C)c2c1cccc2

InChI:

InChI=1/C18H17NS/c1-3-18(2)11-12-19-14-8-4-5-9-15(14)20-16-10-6-7-13(18)17(16)19/h3-10H,1,11-12H2,2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.495 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -5.63875	SlogP: 5.1367	Reactive groups: 0

Topological Properties
Globularity: 0.0872471	Sterimol/B1: 2.42318	Sterimol/B2: 3.55009	Sterimol/B3: 4.84536
Sterimol/B4: 6.40922	Sterimol/L: 13.616

Surface and Volume Properties
Accessible surface: 478.396	Positive charged surface: 270.072	Negative charged surface: 208.324	Volume: 276.75
Hydrophobic surface: 383.641	Hydrophilic surface: 94.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.