MMsINC Database Search


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

MMsINC code: MMs00790778

Type: Neutral
Formula: C₁₈H₂₇NO₄S

SMILES:

S(CCC(NCCC(=O)c1ccc(OCCCC)cc1)C(O)=O)C

InChI:

InChI=1/C18H27NO4S/c1-3-4-12-23-15-7-5-14(6-8-15)17(20)9-11-19-16(18(21)22)10-13-24-2/h5-8,16,19H,3-4,9-13H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.197 kcal/mol

Physical Properties
Molecular Weight: 353.483 g/mol	logS: -3.62272	SlogP: 3.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0419787	Sterimol/B1: 3.04159	Sterimol/B2: 4.58302	Sterimol/B3: 5.03619
Sterimol/B4: 6.06913	Sterimol/L: 20.1197

Surface and Volume Properties
Accessible surface: 688.606	Positive charged surface: 452.546	Negative charged surface: 236.06	Volume: 351.25
Hydrophobic surface: 492.501	Hydrophilic surface: 196.105

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.