MMsINC Database Search


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MMsINC code: MMs02024625

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O3S/c1-3-26-19-10-4-15(5-11-19)20(24)22-13-12-17-14-27-21(23-17)16-6-8-18(25-2)9-7-16/h4-11,14H,3,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.507 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.49656	SlogP: 4.18987	Reactive groups: 0

Topological Properties
Globularity: 0.0228817	Sterimol/B1: 2.36307	Sterimol/B2: 4.43903	Sterimol/B3: 4.64123
Sterimol/B4: 6.69746	Sterimol/L: 22.2279

Surface and Volume Properties
Accessible surface: 701.671	Positive charged surface: 442.531	Negative charged surface: 259.14	Volume: 366.875
Hydrophobic surface: 605.234	Hydrophilic surface: 96.437

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.