MMsINC Database Search


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MMsINC code: MMs02017191

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₃

SMILES:

s1cccc1CNC(=O)C1CCC(CC1)CNS(=O)(=O)c1sccc1

InChI:

InChI=1/C17H22N2O3S3/c20-17(18-12-15-3-1-9-23-15)14-7-5-13(6-8-14)11-19-25(21,22)16-4-2-10-24-16/h1-4,9-10,13-14,19H,5-8,11-12H2,(H,18,20)/t13-,14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.0622 kcal/mol

Physical Properties
Molecular Weight: 398.572 g/mol	logS: -3.72374	SlogP: 3.4771	Reactive groups: 0

Topological Properties
Globularity: 0.0658182	Sterimol/B1: 2.88341	Sterimol/B2: 3.81017	Sterimol/B3: 5.01461
Sterimol/B4: 6.93541	Sterimol/L: 17.9392

Surface and Volume Properties
Accessible surface: 655.39	Positive charged surface: 343.698	Negative charged surface: 311.692	Volume: 352.125
Hydrophobic surface: 532.485	Hydrophilic surface: 122.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.