MMsINC Database Search


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

MMsINC code: MMs01947698

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(CCC(NC(=O)Cc1c2c([nH]c1)cccc2)C(O)=O)C

InChI:

InChI=1/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2168 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.07187	SlogP: 2.03287	Reactive groups: 0

Topological Properties
Globularity: 0.0470559	Sterimol/B1: 2.57745	Sterimol/B2: 2.94731	Sterimol/B3: 3.42668
Sterimol/B4: 7.96485	Sterimol/L: 16.9856

Surface and Volume Properties
Accessible surface: 564.532	Positive charged surface: 332.664	Negative charged surface: 227.753	Volume: 288.25
Hydrophobic surface: 365.538	Hydrophilic surface: 198.994

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs01947699
IBS-ZINC05450946