MMsINC Database Search


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MMsINC code: MMs01057036

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1CCOC(C)=C1C(=O)Nc1cc(ccc1)C(=O)NCCC

InChI:

InChI=1/C16H20N2O3S/c1-3-7-17-15(19)12-5-4-6-13(10-12)18-16(20)14-11(2)21-8-9-22-14/h4-6,10H,3,7-9H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4772 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -4.06794	SlogP: 2.7598	Reactive groups: 0

Topological Properties
Globularity: 0.0166083	Sterimol/B1: 3.13367	Sterimol/B2: 3.14554	Sterimol/B3: 3.34593
Sterimol/B4: 7.2701	Sterimol/L: 18.9199

Surface and Volume Properties
Accessible surface: 594.222	Positive charged surface: 389.578	Negative charged surface: 204.645	Volume: 302.125
Hydrophobic surface: 453.078	Hydrophilic surface: 141.144

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.