MMsINC Database Search


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MMsINC code: MMs02866066

Type: Neutral
Formula: C₁₉H₁₈S

SMILES:

S(CCC=C)c1ccc(cc1)-c1ccc(cc1)C#CC

InChI:

InChI=1/C19H18S/c1-3-5-15-20-19-13-11-18(12-14-19)17-9-7-16(6-4-2)8-10-17/h3,7-14H,1,5,15H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1483 kcal/mol

Physical Properties
Molecular Weight: 278.419 g/mol	logS: -6.74687	SlogP: 5.39321	Reactive groups: 0

Topological Properties
Globularity: 0.00877779	Sterimol/B1: 2.64429	Sterimol/B2: 2.81332	Sterimol/B3: 2.95907
Sterimol/B4: 5.88217	Sterimol/L: 20.5479

Surface and Volume Properties
Accessible surface: 584.772	Positive charged surface: 293.411	Negative charged surface: 280.29	Volume: 302.125
Hydrophobic surface: 475.012	Hydrophilic surface: 109.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.