MMsINC Database Search


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MMsINC code: MMs02124361

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(CC(=O)N1CCOCC1)C1N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O3S/c24-19(22-10-12-26-13-11-22)15-27-21-18-9-5-4-8-17(18)20(25)23(21)14-16-6-2-1-3-7-16/h1-9,21H,10-15H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7708 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.54599	SlogP: 3.2951	Reactive groups: 0

Topological Properties
Globularity: 0.0936993	Sterimol/B1: 2.48954	Sterimol/B2: 2.67587	Sterimol/B3: 5.36912
Sterimol/B4: 10.045	Sterimol/L: 17.1904

Surface and Volume Properties
Accessible surface: 641.804	Positive charged surface: 403.139	Negative charged surface: 238.666	Volume: 362.625
Hydrophobic surface: 534.873	Hydrophilic surface: 106.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.