MMsINC Database Search


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MMsINC code: MMs02029492

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1nccn1Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H21N3O3S/c1-14-3-5-17(15(2)9-14)23-20(25)12-28-21-22-7-8-24(21)11-16-4-6-18-19(10-16)27-13-26-18/h3-10H,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7743 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -5.86007	SlogP: 4.27414	Reactive groups: 0

Topological Properties
Globularity: 0.0313595	Sterimol/B1: 3.22948	Sterimol/B2: 3.70761	Sterimol/B3: 4.21703
Sterimol/B4: 8.40617	Sterimol/L: 18.5725

Surface and Volume Properties
Accessible surface: 678.378	Positive charged surface: 450.721	Negative charged surface: 227.656	Volume: 371.875
Hydrophobic surface: 531.004	Hydrophilic surface: 147.374

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.