MMsINC Database Search


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

MMsINC code: MMs02775207

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C21H20N2O3S/c1-16-7-5-6-10-20(16)21(24)23-18-11-13-19(14-12-18)27(25,26)22-15-17-8-3-2-4-9-17/h2-14,22H,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9235 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.43467	SlogP: 3.99222	Reactive groups: 0

Topological Properties
Globularity: 0.0496231	Sterimol/B1: 2.52862	Sterimol/B2: 3.75099	Sterimol/B3: 5.25601
Sterimol/B4: 6.35703	Sterimol/L: 19.9502

Surface and Volume Properties
Accessible surface: 651.232	Positive charged surface: 349.333	Negative charged surface: 301.899	Volume: 355.125
Hydrophobic surface: 539.763	Hydrophilic surface: 111.469

Pharmacophoric Properties
Hydrogen bond donors: 2	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.