MMsINC Database Search


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

MMsINC code: MMs02082387

Type: Neutral
Formula: C₁₄H₁₉N₃O₅S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)C(=O)NCCO)cc1

InChI:

InChI=1/C14H19N3O5S/c18-9-7-15-13(19)14(20)16-11-3-5-12(6-4-11)17-8-1-2-10-23(17,21)22/h3-6,18H,1-2,7-10H2,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0697 kcal/mol

Physical Properties
Molecular Weight: 341.388 g/mol	logS: -2.02294	SlogP: -0.3364	Reactive groups: 0

Topological Properties
Globularity: 0.0297371	Sterimol/B1: 2.84755	Sterimol/B2: 4.09025	Sterimol/B3: 4.11313
Sterimol/B4: 4.41904	Sterimol/L: 18.5244

Surface and Volume Properties
Accessible surface: 572.255	Positive charged surface: 375.968	Negative charged surface: 196.287	Volume: 293.25
Hydrophobic surface: 369.684	Hydrophilic surface: 202.571

Pharmacophoric Properties
Hydrogen bond donors: 3	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.