MMsINC Database Search


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

MMsINC code: MMs00468015

Type: Ionized
Formula: C₁₅H₁₉N₂O₃S-

SMILES:

S(CCC(NC(=O)C1NCc2c(C1)cccc2)C(=O)[O-])C

InChI:

InChI=1/C15H20N2O3S/c1-21-7-6-12(15(19)20)17-14(18)13-8-10-4-2-3-5-11(10)9-16-13/h2-5,12-13,16H,6-9H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9639 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -2.93176	SlogP: -0.04493	Reactive groups: 0

Topological Properties
Globularity: 0.0456735	Sterimol/B1: 2.12563	Sterimol/B2: 2.87668	Sterimol/B3: 3.50032
Sterimol/B4: 8.55902	Sterimol/L: 15.9446

Surface and Volume Properties
Accessible surface: 562.309	Positive charged surface: 321.119	Negative charged surface: 241.19	Volume: 288.375
Hydrophobic surface: 379.873	Hydrophilic surface: 182.436

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00468014
AURORAFEINCHEMIE-ZINC04085212