MMsINC Database Search


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

MMsINC code: MMs03679068

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H21N3O4S/c1-24(18-9-11-19(28-2)12-10-18)29(26,27)20-8-5-6-16(14-20)21(25)23-15-17-7-3-4-13-22-17/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8853 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.98149	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0487779	Sterimol/B1: 2.43869	Sterimol/B2: 2.71778	Sterimol/B3: 5.35965
Sterimol/B4: 8.04695	Sterimol/L: 19.4911

Surface and Volume Properties
Accessible surface: 684.2	Positive charged surface: 429.382	Negative charged surface: 254.817	Volume: 375.125
Hydrophobic surface: 557.863	Hydrophilic surface: 126.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.