MMsINC Database Search


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MMsINC code: MMs00919878

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

s1cccc1CNC(=O)c1noc(c1)-c1ccc(OC)cc1

InChI:

InChI=1/C16H14N2O3S/c1-20-12-6-4-11(5-7-12)15-9-14(18-21-15)16(19)17-10-13-3-2-8-22-13/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4574 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -4.35041	SlogP: 3.6081	Reactive groups: 0

Topological Properties
Globularity: 0.0149831	Sterimol/B1: 3.30373	Sterimol/B2: 3.59206	Sterimol/B3: 3.90503
Sterimol/B4: 4.75127	Sterimol/L: 20.0879

Surface and Volume Properties
Accessible surface: 578.219	Positive charged surface: 316.509	Negative charged surface: 261.71	Volume: 285.25
Hydrophobic surface: 478.29	Hydrophilic surface: 99.929

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.