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MMsINC code: MMs01851516

Type: Neutral
Formula: C₁₃H₁₃NO₃S₃

SMILES:

S1\C(=C\c2sccc2)\C(=O)N(C(CCC)C(O)=O)C1=S

InChI:

InChI=1/C13H13NO3S3/c1-2-4-9(12(16)17)14-11(15)10(20-13(14)18)7-8-5-3-6-19-8/h3,5-7,9H,2,4H2,1H3,(H,16,17)/b10-7-/t9-/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2654 kcal/mol

Physical Properties
Molecular Weight: 327.449 g/mol	logS: -5.08466	SlogP: 3.2026	Reactive groups: 0

Topological Properties
Globularity: 0.100524	Sterimol/B1: 2.47317	Sterimol/B2: 4.16841	Sterimol/B3: 4.5608
Sterimol/B4: 7.45529	Sterimol/L: 14.6561

Surface and Volume Properties
Accessible surface: 513.363	Positive charged surface: 235.629	Negative charged surface: 277.734	Volume: 274.125
Hydrophobic surface: 304.636	Hydrophilic surface: 208.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01851518
IBS-ZINC02399970