MMsINC Database Search


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

MMsINC code: MMs02593164

Type: Neutral
Formula: C₁₈H₂₁NO₅S₂

SMILES:

S1\C(=C\c2cc(OCC)c(O)cc2)\C(=O)N(C(CCCC)C(O)=O)C1=S

InChI:

InChI=1/C18H21NO5S2/c1-3-5-6-12(17(22)23)19-16(21)15(26-18(19)25)10-11-7-8-13(20)14(9-11)24-4-2/h7-10,12,20H,3-6H2,1-2H3,(H,22,23)/b15-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.162 kcal/mol

Physical Properties
Molecular Weight: 395.5 g/mol	logS: -5.80885	SlogP: 3.6355	Reactive groups: 0

Topological Properties
Globularity: 0.11046	Sterimol/B1: 2.32851	Sterimol/B2: 2.87325	Sterimol/B3: 5.98401
Sterimol/B4: 7.61415	Sterimol/L: 15.8986

Surface and Volume Properties
Accessible surface: 642.1	Positive charged surface: 379.026	Negative charged surface: 263.074	Volume: 352.375
Hydrophobic surface: 364.236	Hydrophilic surface: 277.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02593165
OTAVA-ZINC05372093