MMsINC Database Search


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MMsINC code: MMs00910031

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C17H16N2O3S/c1-21-13-8-6-12(7-9-13)10-18-16(20)11-23-17-19-14-4-2-3-5-15(14)22-17/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9898 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -5.62888	SlogP: 3.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0297191	Sterimol/B1: 2.48708	Sterimol/B2: 2.99953	Sterimol/B3: 4.52623
Sterimol/B4: 7.02933	Sterimol/L: 20.0322

Surface and Volume Properties
Accessible surface: 607.079	Positive charged surface: 371.048	Negative charged surface: 236.032	Volume: 304.375
Hydrophobic surface: 460.549	Hydrophilic surface: 146.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.