MMsINC Database Search


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

MMsINC code: MMs00285545

Type: Neutral
Formula: C₁₈H₁₉NO₃S₃

SMILES:

S\1c2c(N(CCCS(O)(=O)=O)/C/1=C/C(=S)CC)c1c(cc2)cccc1

InChI:

InChI=1/C18H19NO3S3/c1-2-14(23)12-17-19(10-5-11-25(20,21)22)18-15-7-4-3-6-13(15)8-9-16(18)24-17/h3-4,6-9,12H,2,5,10-11H2,1H3,(H,20,21,22)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.623 kcal/mol

Physical Properties
Molecular Weight: 393.552 g/mol	logS: -6.40811	SlogP: 4.0854	Reactive groups: 0

Topological Properties
Globularity: 0.0554263	Sterimol/B1: 3.23549	Sterimol/B2: 3.65784	Sterimol/B3: 5.90486
Sterimol/B4: 7.37214	Sterimol/L: 16.1451

Surface and Volume Properties
Accessible surface: 596.679	Positive charged surface: 306.483	Negative charged surface: 280.125	Volume: 338.75
Hydrophobic surface: 375.707	Hydrophilic surface: 220.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00285546
ASINEX-ZINC03082364