MMsINC Database Search


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MMsINC code: MMs00843388

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCc1ccccc1)CC

InChI:

InChI=1/C16H24N2O3S/c1-2-22(20,21)18-12-6-9-15(13-18)16(19)17-11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.535 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -2.11259	SlogP: 1.40697	Reactive groups: 0

Topological Properties
Globularity: 0.0480993	Sterimol/B1: 2.13298	Sterimol/B2: 2.80919	Sterimol/B3: 4.37721
Sterimol/B4: 6.93528	Sterimol/L: 18.4595

Surface and Volume Properties
Accessible surface: 588.138	Positive charged surface: 378.563	Negative charged surface: 209.575	Volume: 313.5
Hydrophobic surface: 469.78	Hydrophilic surface: 118.358

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.