MMsINC Database Search


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MMsINC code: MMs00449943

Type: Neutral
Formula: C₁₆H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)NCCCc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C16H24N2O3S/c1-21-15(19)14(10-12-22-2)18-16(20)17-11-6-9-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5112 kcal/mol

Physical Properties
Molecular Weight: 324.445 g/mol	logS: -3.23729	SlogP: 2.21307	Reactive groups: 1

Topological Properties
Globularity: 0.0382822	Sterimol/B1: 2.13255	Sterimol/B2: 3.0774	Sterimol/B3: 3.69113
Sterimol/B4: 10.6824	Sterimol/L: 17.5778

Surface and Volume Properties
Accessible surface: 653.333	Positive charged surface: 437.497	Negative charged surface: 215.837	Volume: 324.25
Hydrophobic surface: 523.179	Hydrophilic surface: 130.154

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