MMsINC Database Search


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

MMsINC code: MMs00964024

Type: Neutral
Formula: C₁₇H₁₂N₂O₂S

SMILES:

s1c-2c(cc1C(=O)Nc1cccnc1)COc1c-2cccc1

InChI:

InChI=1/C17H12N2O2S/c20-17(19-12-4-3-7-18-9-12)15-8-11-10-21-14-6-2-1-5-13(14)16(11)22-15/h1-9H,10H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6956 kcal/mol

Physical Properties
Molecular Weight: 308.361 g/mol	logS: -4.47136	SlogP: 4.2212	Reactive groups: 0

Topological Properties
Globularity: 0.0119405	Sterimol/B1: 2.27322	Sterimol/B2: 2.48528	Sterimol/B3: 3.09624
Sterimol/B4: 6.78628	Sterimol/L: 17.8942

Surface and Volume Properties
Accessible surface: 530.081	Positive charged surface: 312.315	Negative charged surface: 217.765	Volume: 279.625
Hydrophobic surface: 448.09	Hydrophilic surface: 81.991

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.