MMsINC Database Search


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

MMsINC code: MMs00229910

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

s1cccc1C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C19H21N3O3S/c1-21(2)10-4-11-22-16(13-6-8-20-9-7-13)15(18(24)19(22)25)17(23)14-5-3-12-26-14/h3,5-9,12,16,24H,4,10-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6984 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -2.51079	SlogP: 2.7686	Reactive groups: 1

Topological Properties
Globularity: 0.126994	Sterimol/B1: 3.68074	Sterimol/B2: 4.78282	Sterimol/B3: 5.23315
Sterimol/B4: 6.2993	Sterimol/L: 16.8983

Surface and Volume Properties
Accessible surface: 612.919	Positive charged surface: 418.876	Negative charged surface: 194.042	Volume: 349.375
Hydrophobic surface: 484.973	Hydrophilic surface: 127.946

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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