MMsINC Database Search


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MMsINC code: MMs01861906

Type: Ionized
Formula: C₁₂H₇NO₅S₃-2

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(C(CC(=O)[O-])C(=O)[O-])C1=S

InChI:

InChI=1/C12H9NO5S3/c14-9(15)5-7(11(17)18)13-10(16)8(21-12(13)19)4-6-2-1-3-20-6/h1-4,7H,5H2,(H,14,15)(H,17,18)/p-2/b8-4-/t7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.491 kcal/mol

Physical Properties
Molecular Weight: 341.388 g/mol	logS: -4.43912	SlogP: -0.7922	Reactive groups: 0

Topological Properties
Globularity: 0.103454	Sterimol/B1: 4.11531	Sterimol/B2: 4.52396	Sterimol/B3: 4.57256
Sterimol/B4: 4.68256	Sterimol/L: 14.9132

Surface and Volume Properties
Accessible surface: 494.381	Positive charged surface: 141.542	Negative charged surface: 352.838	Volume: 263.375
Hydrophobic surface: 224.43	Hydrophilic surface: 269.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs01861905
IBS-ZINC02431302