MMsINC Database Search


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MMsINC code: MMs01290429

Type: Neutral
Formula: C₂₁H₂₂N₂OS

SMILES:

S(CC(=O)NCCc1ccccc1)c1nc2c(cccc2C)c(c1)C

InChI:

InChI=1/C21H22N2OS/c1-15-7-6-10-18-16(2)13-20(23-21(15)18)25-14-19(24)22-12-11-17-8-4-3-5-9-17/h3-10,13H,11-12,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3671 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.94241	SlogP: 4.30261	Reactive groups: 0

Topological Properties
Globularity: 0.0234742	Sterimol/B1: 2.42308	Sterimol/B2: 3.61407	Sterimol/B3: 3.62248
Sterimol/B4: 7.73048	Sterimol/L: 20.2215

Surface and Volume Properties
Accessible surface: 649.611	Positive charged surface: 379.884	Negative charged surface: 264.417	Volume: 354
Hydrophobic surface: 548.964	Hydrophilic surface: 100.647

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.