MMsINC Database Search


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MMsINC code: MMs00203301

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc2c(cc(cc2C)C)c(c1)C

InChI:

InChI=1/C22H22N2O3S/c1-13-8-15(3)22-17(9-13)14(2)10-21(24-22)28-12-20(25)23-16-4-5-18-19(11-16)27-7-6-26-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.602 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -6.66042	SlogP: 4.66206	Reactive groups: 0

Topological Properties
Globularity: 0.0144146	Sterimol/B1: 2.97524	Sterimol/B2: 3.08359	Sterimol/B3: 3.49334
Sterimol/B4: 7.11611	Sterimol/L: 21.2584

Surface and Volume Properties
Accessible surface: 683.871	Positive charged surface: 434.322	Negative charged surface: 244.239	Volume: 371.375
Hydrophobic surface: 568.401	Hydrophilic surface: 115.47

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.