MMsINC Database Search


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MMsINC code: MMs02026430

Type: Neutral
Formula: C₁₈H₁₇NO₆S

SMILES:

S(=O)(=O)(N(CCO)CCO)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C18H17NO6S/c20-9-7-19(8-10-21)26(24,25)12-5-6-15-16(11-12)18(23)14-4-2-1-3-13(14)17(15)22/h1-6,11,20-21H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0033 kcal/mol

Physical Properties
Molecular Weight: 375.401 g/mol	logS: -3.39348	SlogP: 0.4373	Reactive groups: 0

Topological Properties
Globularity: 0.0681717	Sterimol/B1: 3.65089	Sterimol/B2: 4.54887	Sterimol/B3: 4.81161
Sterimol/B4: 4.89332	Sterimol/L: 17.2728

Surface and Volume Properties
Accessible surface: 567.553	Positive charged surface: 342.766	Negative charged surface: 224.787	Volume: 323.75
Hydrophobic surface: 364.073	Hydrophilic surface: 203.48

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.