MMsINC Database Search


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MMsINC code: MMs02886440

Type: Neutral
Formula: C₂₀H₁₈N₂OS₂

SMILES:

S(\C(\S\C=C\C(=O)c1ccc(cc1)CC)=N\C#N)Cc1ccccc1

InChI:

InChI=1/C20H18N2OS2/c1-2-16-8-10-18(11-9-16)19(23)12-13-24-20(22-15-21)25-14-17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/b13-12+,22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8228 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -7.67453	SlogP: 5.71545	Reactive groups: 1

Topological Properties
Globularity: 0.0248138	Sterimol/B1: 2.16621	Sterimol/B2: 2.74142	Sterimol/B3: 4.61156
Sterimol/B4: 8.64081	Sterimol/L: 21.1983

Surface and Volume Properties
Accessible surface: 667.495	Positive charged surface: 341.909	Negative charged surface: 325.586	Volume: 354.625
Hydrophobic surface: 461.478	Hydrophilic surface: 206.017

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

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Ions/Tautomers related molecules: no related molecules available.