MMsINC Database Search


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

MMsINC code: MMs00618798

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S=C1N(C)C(=O)C(=Cc2ccc(N(CC)CC)cc2O)C(=O)N1C

InChI:

InChI=1/C17H21N3O3S/c1-5-20(6-2)12-8-7-11(14(21)10-12)9-13-15(22)18(3)17(24)19(4)16(13)23/h7-10,21H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1389 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -4.07228	SlogP: 1.8371	Reactive groups: 0

Topological Properties
Globularity: 0.102288	Sterimol/B1: 2.06089	Sterimol/B2: 3.5415	Sterimol/B3: 6.2936
Sterimol/B4: 6.37075	Sterimol/L: 15.581

Surface and Volume Properties
Accessible surface: 578.04	Positive charged surface: 400.15	Negative charged surface: 177.89	Volume: 327.125
Hydrophobic surface: 361.15	Hydrophilic surface: 216.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.