MMsINC Database Search


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MMsINC code: MMs00093588

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C17H17N3O2S/c1-11-4-3-5-12(8-11)18-16(21)10-23-17-19-14-7-6-13(22-2)9-15(14)20-17/h3-9H,10H2,1-2H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.313 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -5.94845	SlogP: 3.61072	Reactive groups: 0

Topological Properties
Globularity: 0.0108832	Sterimol/B1: 2.23531	Sterimol/B2: 2.26497	Sterimol/B3: 3.39963
Sterimol/B4: 6.08539	Sterimol/L: 20.1753

Surface and Volume Properties
Accessible surface: 595.246	Positive charged surface: 379.373	Negative charged surface: 215.873	Volume: 305.375
Hydrophobic surface: 453.457	Hydrophilic surface: 141.789

Pharmacophoric Properties
Hydrogen bond donors: 3	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.