MMsINC Database Search


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MMsINC code: MMs00177634

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NCc1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O5S/c1-12-4-6-14(7-5-12)25(22,23)19-15(8-9-16(19)20)17(21)18-11-13-3-2-10-24-13/h2-7,10,15H,8-9,11H2,1H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0265 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -4.10256	SlogP: 1.85052	Reactive groups: 0

Topological Properties
Globularity: 0.0836858	Sterimol/B1: 2.84243	Sterimol/B2: 2.87308	Sterimol/B3: 5.06573
Sterimol/B4: 8.88431	Sterimol/L: 16.2821

Surface and Volume Properties
Accessible surface: 597.011	Positive charged surface: 321.988	Negative charged surface: 275.023	Volume: 319.5
Hydrophobic surface: 472.645	Hydrophilic surface: 124.366

Pharmacophoric Properties
Hydrogen bond donors: 1	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.