MMsINC Database Search


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

MMsINC code: MMs02312502

Type: Neutral
Formula: C₁₃H₁₇NO₃S₂

SMILES:

S(Cc1ccccc1)C(=O)NC(CCSC)C(O)=O

InChI:

InChI=1/C13H17NO3S2/c1-18-8-7-11(12(15)16)14-13(17)19-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8162 kcal/mol

Physical Properties
Molecular Weight: 299.415 g/mol	logS: -3.76834	SlogP: 3.1021	Reactive groups: 0

Topological Properties
Globularity: 0.0358742	Sterimol/B1: 2.06441	Sterimol/B2: 2.76818	Sterimol/B3: 3.34904
Sterimol/B4: 9.13395	Sterimol/L: 16.2216

Surface and Volume Properties
Accessible surface: 561.831	Positive charged surface: 311.069	Negative charged surface: 250.762	Volume: 275.25
Hydrophobic surface: 364.001	Hydrophilic surface: 197.83

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

MMs02312503
NCID-ZINC01677519