MMsINC Database Search


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MMsINC code: MMs00841666

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

s1c2ncnc(Nc3ccccc3OC)c2c(C)c1C(OCC)=O

InChI:

InChI=1/C17H17N3O3S/c1-4-23-17(21)14-10(2)13-15(18-9-19-16(13)24-14)20-11-7-5-6-8-12(11)22-3/h5-9H,4H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.377 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -5.55696	SlogP: 3.92862	Reactive groups: 0

Topological Properties
Globularity: 0.0166596	Sterimol/B1: 2.67936	Sterimol/B2: 2.88161	Sterimol/B3: 5.27598
Sterimol/B4: 6.31608	Sterimol/L: 18.0817

Surface and Volume Properties
Accessible surface: 584.628	Positive charged surface: 386.553	Negative charged surface: 193.042	Volume: 311.75
Hydrophobic surface: 461.088	Hydrophilic surface: 123.54

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.