MMsINC Database Search


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MMsINC code: MMs00379921

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1c(cccc1C)C)c1nc2c(cc1CC)cc1OCOc1c2

InChI:

InChI=1/C22H22N2O3S/c1-4-15-8-16-9-18-19(27-12-26-18)10-17(16)23-22(15)28-11-20(25)24-21-13(2)6-5-7-14(21)3/h5-10H,4,11-12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.168 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.25424	SlogP: 4.87351	Reactive groups: 0

Topological Properties
Globularity: 0.0494818	Sterimol/B1: 2.51222	Sterimol/B2: 3.97917	Sterimol/B3: 4.02305
Sterimol/B4: 9.85503	Sterimol/L: 18.6623

Surface and Volume Properties
Accessible surface: 670.334	Positive charged surface: 426.109	Negative charged surface: 238.81	Volume: 372.25
Hydrophobic surface: 525.046	Hydrophilic surface: 145.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.