MMsINC Database Search


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MMsINC code: MMs01326988

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O3S/c1-23-15-8-7-12(9-16(15)24-2)21-17(22)10-25-18-13-5-3-4-6-14(13)19-11-20-18/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.259 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -5.56427	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0176624	Sterimol/B1: 2.06899	Sterimol/B2: 2.67769	Sterimol/B3: 3.49865
Sterimol/B4: 7.47763	Sterimol/L: 19.1517

Surface and Volume Properties
Accessible surface: 618.494	Positive charged surface: 430.343	Negative charged surface: 183.053	Volume: 325.25
Hydrophobic surface: 468.048	Hydrophilic surface: 150.446

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.