MMsINC Database Search


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MMsINC code: MMs00222967

Type: Neutral
Formula: C₂₄H₂₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncc(n1Cc1occc1)-c1ccccc1

InChI:

InChI=1/C24H23N3O3S/c1-2-29-20-12-10-19(11-13-20)26-23(28)17-31-24-25-15-22(18-7-4-3-5-8-18)27(24)16-21-9-6-14-30-21/h3-15H,2,16-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.094 kcal/mol

Physical Properties
Molecular Weight: 433.532 g/mol	logS: -7.79492	SlogP: 5.5873	Reactive groups: 0

Topological Properties
Globularity: 0.0313542	Sterimol/B1: 3.47091	Sterimol/B2: 3.84969	Sterimol/B3: 5.21786
Sterimol/B4: 5.36358	Sterimol/L: 23.8678

Surface and Volume Properties
Accessible surface: 747.416	Positive charged surface: 450.993	Negative charged surface: 296.423	Volume: 414.75
Hydrophobic surface: 617.465	Hydrophilic surface: 129.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.