MMsINC Database Search


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MMsINC code: MMs01524525

Type: Neutral
Formula: C₁₉H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NCC1CCCCC1

InChI:

InChI=1/C19H28N2O3S/c22-19(20-15-16-8-3-1-4-9-16)17-10-7-11-18(14-17)25(23,24)21-12-5-2-6-13-21/h7,10-11,14,16H,1-6,8-9,12-13,15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6735 kcal/mol

Physical Properties
Molecular Weight: 364.51 g/mol	logS: -4.37309	SlogP: 3.1713	Reactive groups: 0

Topological Properties
Globularity: 0.055755	Sterimol/B1: 2.46816	Sterimol/B2: 4.10745	Sterimol/B3: 4.32556
Sterimol/B4: 7.34828	Sterimol/L: 18.7569

Surface and Volume Properties
Accessible surface: 630.641	Positive charged surface: 438.54	Negative charged surface: 192.101	Volume: 351.75
Hydrophobic surface: 540.592	Hydrophilic surface: 90.049

Pharmacophoric Properties
Hydrogen bond donors: 1	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.