MMsINC Database Search


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MMsINC code: MMs01759782

Type: Neutral
Formula: C₂₂H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1oc(c(n1)-c1ccccc1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H17N3O2S/c26-18(15-28-19-13-7-8-14-23-19)24-22-25-20(16-9-3-1-4-10-16)21(27-22)17-11-5-2-6-12-17/h1-14H,15H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7424 kcal/mol

Physical Properties
Molecular Weight: 387.463 g/mol	logS: -7.66246	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.0192695	Sterimol/B1: 2.52027	Sterimol/B2: 2.78826	Sterimol/B3: 3.57772
Sterimol/B4: 9.12952	Sterimol/L: 19.9917

Surface and Volume Properties
Accessible surface: 671.427	Positive charged surface: 403.921	Negative charged surface: 267.506	Volume: 366.75
Hydrophobic surface: 544.855	Hydrophilic surface: 126.572

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.