MMsINC Database Search


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MMsINC code: MMs00222420

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)NCc1ccccc1)c1nc2c(ccc(C)c2C)c(c1)C

InChI:

InChI=1/C21H22N2OS/c1-14-9-10-18-15(2)11-20(23-21(18)16(14)3)25-13-19(24)22-12-17-7-5-4-6-8-17/h4-11H,12-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6399 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -6.35486	SlogP: 4.83496	Reactive groups: 0

Topological Properties
Globularity: 0.0306037	Sterimol/B1: 1.969	Sterimol/B2: 3.61432	Sterimol/B3: 3.62093
Sterimol/B4: 8.92595	Sterimol/L: 17.4558

Surface and Volume Properties
Accessible surface: 638.671	Positive charged surface: 370.386	Negative charged surface: 263.313	Volume: 350.5
Hydrophobic surface: 537.985	Hydrophilic surface: 100.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.