MMsINC Database Search


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MMsINC code: MMs01637181

Type: Ionized
Formula: C₉H₈NO₅S₂-

SMILES:

S(=O)(C)c1cc([N+](=O)[O-])c(SCC(=O)[O-])cc1

InChI:

InChI=1/C9H9NO5S2/c1-17(15)6-2-3-8(16-5-9(11)12)7(4-6)10(13)14/h2-4H,5H2,1H3,(H,11,12)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4577 kcal/mol

Physical Properties
Molecular Weight: 274.297 g/mol	logS: -3.74297	SlogP: 0.1742	Reactive groups: 0

Topological Properties
Globularity: 0.0515076	Sterimol/B1: 2.77242	Sterimol/B2: 3.60883	Sterimol/B3: 3.83964
Sterimol/B4: 5.0154	Sterimol/L: 14.1619

Surface and Volume Properties
Accessible surface: 447.435	Positive charged surface: 173.366	Negative charged surface: 274.069	Volume: 215.375
Hydrophobic surface: 190.565	Hydrophilic surface: 256.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

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Parent related molecule:

MMs01637180
ENAMINE-ZINC05748964