MMsINC Database Search


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MMsINC code: MMs03898601

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S1(=O)CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc23)C1

InChI:

InChI=1/C18H17N3O3S/c1-24-14-5-2-12(3-6-14)18(22)19-13-4-7-16-15(10-13)20-17-11-25(23)9-8-21(16)17/h2-7,10H,8-9,11H2,1H3,(H,19,22)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3627 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -3.93383	SlogP: 3.0923	Reactive groups: 0

Topological Properties
Globularity: 0.0150149	Sterimol/B1: 2.50415	Sterimol/B2: 3.49494	Sterimol/B3: 3.55735
Sterimol/B4: 4.89435	Sterimol/L: 20.6891

Surface and Volume Properties
Accessible surface: 585.832	Positive charged surface: 391.545	Negative charged surface: 194.287	Volume: 315.375
Hydrophobic surface: 466.364	Hydrophilic surface: 119.468

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.