MMsINC Database Search


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MMsINC code: MMs00510077

Type: Neutral
Formula: C₂₂H₁₉NS

SMILES:

S(CCC=1C=Cc2n(C=1)cc(c2)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19NS/c1-3-7-19(8-4-1)20-15-21-12-11-18(16-23(21)17-20)13-14-24-22-9-5-2-6-10-22/h1-12,15-17H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4423 kcal/mol

Physical Properties
Molecular Weight: 329.467 g/mol	logS: -5.90945	SlogP: 6.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0578478	Sterimol/B1: 2.60289	Sterimol/B2: 3.69759	Sterimol/B3: 3.872
Sterimol/B4: 6.14677	Sterimol/L: 20.1674

Surface and Volume Properties
Accessible surface: 621.92	Positive charged surface: 310.625	Negative charged surface: 311.295	Volume: 337.875
Hydrophobic surface: 569.773	Hydrophilic surface: 52.147

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.