MMsINC Database Search


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

MMsINC code: MMs01031251

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccccc1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22N2O2S/c1-17-10-8-9-15-20(17)23-21(18-11-4-2-5-12-18)16-22-26(24,25)19-13-6-3-7-14-19/h2-15,21-23H,16H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.254 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.74203	SlogP: 4.22222	Reactive groups: 0

Topological Properties
Globularity: 0.155644	Sterimol/B1: 2.32565	Sterimol/B2: 2.79707	Sterimol/B3: 6.34265
Sterimol/B4: 9.2223	Sterimol/L: 16.0388

Surface and Volume Properties
Accessible surface: 636.456	Positive charged surface: 333.565	Negative charged surface: 302.891	Volume: 354
Hydrophobic surface: 562.52	Hydrophilic surface: 73.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.