MMsINC Database Search


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

MMsINC code: MMs02211226

Type: Neutral
Formula: C₁₈H₁₅NO₆S

SMILES:

S(O)(=O)(=O)C(C(=O)Nc1c2c(ccc1)C(=O)c1c(cccc1)C2=O)(C)C

InChI:

InChI=1/C18H15NO6S/c1-18(2,26(23,24)25)17(22)19-13-9-5-8-12-14(13)16(21)11-7-4-3-6-10(11)15(12)20/h3-9H,1-2H3,(H,19,22)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7393 kcal/mol

Physical Properties
Molecular Weight: 373.385 g/mol	logS: -4.76206	SlogP: 1.5012	Reactive groups: 0

Topological Properties
Globularity: 0.0457229	Sterimol/B1: 2.07974	Sterimol/B2: 4.17402	Sterimol/B3: 5.31927
Sterimol/B4: 7.06958	Sterimol/L: 16.3462

Surface and Volume Properties
Accessible surface: 553.924	Positive charged surface: 285.159	Negative charged surface: 268.765	Volume: 312.25
Hydrophobic surface: 344.6	Hydrophilic surface: 209.324

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02211227
NANOSIN-ZINC04747367