MMsINC Database Search


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MMsINC code: MMs02058236

Type: Neutral
Formula: C₁₇H₂₁NO₄S

SMILES:

S(=O)(=O)(C(CNC(=O)CCC)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H21NO4S/c1-3-5-17(19)18-12-16(15-6-4-11-22-15)23(20,21)14-9-7-13(2)8-10-14/h4,6-11,16H,3,5,12H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4453 kcal/mol

Physical Properties
Molecular Weight: 335.424 g/mol	logS: -4.41588	SlogP: 3.11482	Reactive groups: 0

Topological Properties
Globularity: 0.0499097	Sterimol/B1: 3.29717	Sterimol/B2: 3.81289	Sterimol/B3: 3.93589
Sterimol/B4: 7.09225	Sterimol/L: 17.8526

Surface and Volume Properties
Accessible surface: 586.847	Positive charged surface: 351.732	Negative charged surface: 235.114	Volume: 316.75
Hydrophobic surface: 475.791	Hydrophilic surface: 111.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.