MMsINC Database Search


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MMsINC code: MMs01724961

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2c(n1)cc(OC)cc2

InChI:

InChI=1/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2663 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.78087	SlogP: 3.16614	Reactive groups: 0

Topological Properties
Globularity: 0.0176285	Sterimol/B1: 3.00921	Sterimol/B2: 3.19159	Sterimol/B3: 3.28254
Sterimol/B4: 5.61348	Sterimol/L: 18.9927

Surface and Volume Properties
Accessible surface: 600.493	Positive charged surface: 424.486	Negative charged surface: 176.007	Volume: 318.125
Hydrophobic surface: 490.83	Hydrophilic surface: 109.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.