MMsINC Database Search


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MMsINC code: MMs01209418

Type: Neutral
Formula: C₁₆H₂₀N₂O₃S

SMILES:

S1CC(=O)N(CCC(=O)NC2CC2)C1c1ccccc1OC

InChI:

InChI=1/C16H20N2O3S/c1-21-13-5-3-2-4-12(13)16-18(15(20)10-22-16)9-8-14(19)17-11-6-7-11/h2-5,11,16H,6-10H2,1H3,(H,17,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1558 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.10372	SlogP: 2.0334	Reactive groups: 0

Topological Properties
Globularity: 0.248229	Sterimol/B1: 2.49003	Sterimol/B2: 2.56094	Sterimol/B3: 7.37269
Sterimol/B4: 7.99949	Sterimol/L: 13.9838

Surface and Volume Properties
Accessible surface: 549.067	Positive charged surface: 371.757	Negative charged surface: 177.31	Volume: 302.875
Hydrophobic surface: 397.894	Hydrophilic surface: 151.173

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.