MMsINC Database Search


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MMsINC code: MMs00164594

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C20H22N2O4S/c23-20(22-12-11-15-4-1-2-6-19(15)22)16-7-9-18(10-8-16)27(24,25)21-14-17-5-3-13-26-17/h1-2,4,6-10,17,21H,3,5,11-14H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.543 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -3.96575	SlogP: 2.34677	Reactive groups: 0

Topological Properties
Globularity: 0.0519641	Sterimol/B1: 2.67504	Sterimol/B2: 3.3466	Sterimol/B3: 4.98463
Sterimol/B4: 6.88712	Sterimol/L: 19.1323

Surface and Volume Properties
Accessible surface: 631.737	Positive charged surface: 397.608	Negative charged surface: 234.129	Volume: 351.375
Hydrophobic surface: 512.387	Hydrophilic surface: 119.35

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.