MMsINC Database Search


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MMsINC code: MMs00071211

Type: Neutral
Formula: C₂₁H₂₀N₂OS

SMILES:

s1cccc1C(=O)N(C1CC(Nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C21H20N2OS/c1-15-14-19(17-10-5-6-11-18(17)22-15)23(16-8-3-2-4-9-16)21(24)20-12-7-13-25-20/h2-13,15,19,22H,14H2,1H3/t15-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.842 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.29773	SlogP: 5.4358	Reactive groups: 0

Topological Properties
Globularity: 0.389117	Sterimol/B1: 2.46988	Sterimol/B2: 3.3987	Sterimol/B3: 6.30916
Sterimol/B4: 8.67716	Sterimol/L: 13.3344

Surface and Volume Properties
Accessible surface: 563.687	Positive charged surface: 312.032	Negative charged surface: 251.655	Volume: 336.75
Hydrophobic surface: 495.175	Hydrophilic surface: 68.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.