MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00586617

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S=C1NC(Cc2ccc(O)cc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C17H16N2O2S/c20-14-8-6-12(7-9-14)10-15-16(21)19(17(22)18-15)11-13-4-2-1-3-5-13/h1-9,15,20H,10-11H2,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0594 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -4.50477	SlogP: 2.48657	Reactive groups: 0

Topological Properties
Globularity: 0.0790577	Sterimol/B1: 2.24487	Sterimol/B2: 3.50423	Sterimol/B3: 5.31337
Sterimol/B4: 5.75031	Sterimol/L: 16.5938

Surface and Volume Properties
Accessible surface: 546.433	Positive charged surface: 292.8	Negative charged surface: 253.633	Volume: 294.125
Hydrophobic surface: 379.48	Hydrophilic surface: 166.953

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.