MMsINC Database Search


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

MMsINC code: MMs01236914

Type: Neutral
Formula: C₂₀H₁₇NO₄S₂

SMILES:

S1\C(=C\c2cc(OCc3ccccc3)ccc2)\C(=O)N(CCC(O)=O)C1=S

InChI:

InChI=1/C20H17NO4S2/c22-18(23)9-10-21-19(24)17(27-20(21)26)12-15-7-4-8-16(11-15)25-13-14-5-2-1-3-6-14/h1-8,11-12H,9-10,13H2,(H,22,23)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1051 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -5.93399	SlogP: 4.2079	Reactive groups: 0

Topological Properties
Globularity: 0.112729	Sterimol/B1: 3.19979	Sterimol/B2: 3.98655	Sterimol/B3: 4.73723
Sterimol/B4: 8.96364	Sterimol/L: 16.0199

Surface and Volume Properties
Accessible surface: 659.742	Positive charged surface: 326.184	Negative charged surface: 333.558	Volume: 355.375
Hydrophobic surface: 426.774	Hydrophilic surface: 232.968

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

MMs01236915
ENAMINE-ZINC00967016