MMsINC Database Search


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MMsINC code: MMs01332598

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H15N3O3S/c22-17(21-12-5-6-15-16(9-12)24-8-7-23-15)10-25-18-13-3-1-2-4-14(13)19-11-20-18/h1-6,9,11H,7-8,10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4935 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -5.71311	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.0157181	Sterimol/B1: 2.5457	Sterimol/B2: 3.0573	Sterimol/B3: 3.43548
Sterimol/B4: 7.08211	Sterimol/L: 19.9686

Surface and Volume Properties
Accessible surface: 589.983	Positive charged surface: 386	Negative charged surface: 198.447	Volume: 314.375
Hydrophobic surface: 438.7	Hydrophilic surface: 151.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.