MMsINC Database Search


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

MMsINC code: MMs00847231

Type: Ionized
Formula: C₁₈H₁₈NO₃S-

SMILES:

S(c1ccc(cc1NC(=O)CCC)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H19NO3S/c1-3-4-17(20)19-15-11-13(18(21)22)7-10-16(15)23-14-8-5-12(2)6-9-14/h5-11H,3-4H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0147 kcal/mol

Physical Properties
Molecular Weight: 328.412 g/mol	logS: -5.86035	SlogP: 3.24832	Reactive groups: 0

Topological Properties
Globularity: 0.0772543	Sterimol/B1: 2.2295	Sterimol/B2: 3.62157	Sterimol/B3: 4.30467
Sterimol/B4: 10.5633	Sterimol/L: 16.5566

Surface and Volume Properties
Accessible surface: 603.459	Positive charged surface: 328.451	Negative charged surface: 275.008	Volume: 317.75
Hydrophobic surface: 428.12	Hydrophilic surface: 175.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00847230
CHEMDIV-ZINC00259935