MMsINC Database Search


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MMsINC code: MMs00918221

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S(Cc1ccccc1)c1nc2c(n1CC(OC)=O)cccc2

InChI:

InChI=1/C17H16N2O2S/c1-21-16(20)11-19-15-10-6-5-9-14(15)18-17(19)22-12-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0935 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.4978	SlogP: 4.0344	Reactive groups: 1

Topological Properties
Globularity: 0.073577	Sterimol/B1: 2.47572	Sterimol/B2: 3.03571	Sterimol/B3: 3.90404
Sterimol/B4: 10.036	Sterimol/L: 16.0612

Surface and Volume Properties
Accessible surface: 576.16	Positive charged surface: 356.025	Negative charged surface: 220.135	Volume: 298.5
Hydrophobic surface: 491.402	Hydrophilic surface: 84.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.