MMsINC Database Search


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MMsINC code: MMs01224333

Type: Neutral
Formula: C₂₀H₂₀N₂S

SMILES:

S\1C=C(N(CC=C)/C/1=N\c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2S/c1-4-13-22-19(17-9-5-15(2)6-10-17)14-23-20(22)21-18-11-7-16(3)8-12-18/h4-12,14H,1,13H2,2-3H3/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6605 kcal/mol

Physical Properties
Molecular Weight: 320.46 g/mol	logS: -5.72681	SlogP: 5.52434	Reactive groups: 0

Topological Properties
Globularity: 0.0578888	Sterimol/B1: 3.21057	Sterimol/B2: 4.19823	Sterimol/B3: 4.42122
Sterimol/B4: 5.56315	Sterimol/L: 18.252

Surface and Volume Properties
Accessible surface: 594.264	Positive charged surface: 343.546	Negative charged surface: 250.718	Volume: 330.75
Hydrophobic surface: 506.539	Hydrophilic surface: 87.725

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.