MMsINC Database Search


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MMsINC code: MMs01596125

Type: Neutral
Formula: C₁₈H₁₇NO₆S

SMILES:

S(CC(OCc1cc([N+](=O)[O-])cc2c1OCOC2)=O)c1ccccc1C

InChI:

InChI=1/C18H17NO6S/c1-12-4-2-3-5-16(12)26-10-17(20)24-9-14-7-15(19(21)22)6-13-8-23-11-25-18(13)14/h2-7H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3193 kcal/mol

Physical Properties
Molecular Weight: 375.401 g/mol	logS: -5.55397	SlogP: 4.13802	Reactive groups: 1

Topological Properties
Globularity: 0.00771254	Sterimol/B1: 2.43632	Sterimol/B2: 2.77661	Sterimol/B3: 2.87528
Sterimol/B4: 8.28608	Sterimol/L: 18.4184

Surface and Volume Properties
Accessible surface: 625.334	Positive charged surface: 351.392	Negative charged surface: 273.942	Volume: 326.125
Hydrophobic surface: 427.051	Hydrophilic surface: 198.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.