MMsINC Database Search


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MMsINC code: MMs00354389

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(OC)cc1)=N/c1ccccc1

InChI:

InChI=1/C17H16N2O2S/c1-21-14-9-7-12(8-10-14)11-15-16(20)19-17(22-15)18-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0561 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.14548	SlogP: 3.15697	Reactive groups: 0

Topological Properties
Globularity: 0.0271674	Sterimol/B1: 2.31962	Sterimol/B2: 3.79435	Sterimol/B3: 4.09283
Sterimol/B4: 4.93776	Sterimol/L: 18.9082

Surface and Volume Properties
Accessible surface: 561.377	Positive charged surface: 325.626	Negative charged surface: 235.751	Volume: 293.25
Hydrophobic surface: 445.603	Hydrophilic surface: 115.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.