MMsINC Database Search


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

MMsINC code: MMs03778704

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(C=1N(COCCNC(=O)c2ccccc2)C(=O)NC(=O)C=1C)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-15-18(25)23-21(27)24(20(15)29-17-10-6-3-7-11-17)14-28-13-12-22-19(26)16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9132 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.28312	SlogP: 2.9661	Reactive groups: 0

Topological Properties
Globularity: 0.0818858	Sterimol/B1: 2.31769	Sterimol/B2: 3.45122	Sterimol/B3: 6.38503
Sterimol/B4: 7.3874	Sterimol/L: 18.4525

Surface and Volume Properties
Accessible surface: 659.15	Positive charged surface: 370.398	Negative charged surface: 288.753	Volume: 377.5
Hydrophobic surface: 490.761	Hydrophilic surface: 168.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.