MMsINC Database Search


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

MMsINC code: MMs00986712

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1c2c(CC1C)cccc2)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H21N3O3S/c1-15-13-17-7-3-4-10-18(17)24(15)20(25)14-23(2)28(26,27)19-11-5-8-16-9-6-12-22-21(16)19/h3-12,15H,13-14H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.31 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.2885	SlogP: 2.83307	Reactive groups: 0

Topological Properties
Globularity: 0.0526866	Sterimol/B1: 2.81403	Sterimol/B2: 3.5917	Sterimol/B3: 4.13955
Sterimol/B4: 8.17526	Sterimol/L: 15.2598

Surface and Volume Properties
Accessible surface: 599.146	Positive charged surface: 358.286	Negative charged surface: 235.742	Volume: 363.5
Hydrophobic surface: 502.858	Hydrophilic surface: 96.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.