MMsINC Database Search


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

MMsINC code: MMs00470271

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S₂

SMILES:

S1CC(NC1c1ccc(cc1)C1SCC(N1)C(O)=O)C(O)=O

InChI:

InChI=1/C14H16N2O4S2/c17-13(18)9-5-21-11(15-9)7-1-2-8(4-3-7)12-16-10(6-22-12)14(19)20/h1-4,9-12,15-16H,5-6H2,(H,17,18)(H,19,20)/t9-,10-,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6623 kcal/mol

Physical Properties
Molecular Weight: 340.424 g/mol	logS: -2.90046	SlogP: 1.454	Reactive groups: 0

Topological Properties
Globularity: 0.0476227	Sterimol/B1: 2.92303	Sterimol/B2: 3.47985	Sterimol/B3: 3.98184
Sterimol/B4: 4.29742	Sterimol/L: 18.1793

Surface and Volume Properties
Accessible surface: 546.587	Positive charged surface: 311.509	Negative charged surface: 235.078	Volume: 291
Hydrophobic surface: 255.981	Hydrophilic surface: 290.606

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs00470272
AURORAFEINCHEMIE-ZINC04694290