MMsINC Database Search


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MMsINC code: MMs02058182

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(C(CNC(=O)C(=O)NC1CC1)c1occc1)c1ccccc1

InChI:

InChI=1/C17H18N2O5S/c20-16(17(21)19-12-8-9-12)18-11-15(14-7-4-10-24-14)25(22,23)13-5-2-1-3-6-13/h1-7,10,12,15H,8-9,11H2,(H,18,20)(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3679 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.94256	SlogP: 1.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0456983	Sterimol/B1: 2.85187	Sterimol/B2: 3.66597	Sterimol/B3: 4.08142
Sterimol/B4: 7.8863	Sterimol/L: 17.1707

Surface and Volume Properties
Accessible surface: 607.724	Positive charged surface: 334.643	Negative charged surface: 273.081	Volume: 323.375
Hydrophobic surface: 421.725	Hydrophilic surface: 185.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.