MMsINC Database Search


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MMsINC code: MMs01209563

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S1C(C)C(=O)N(CC(=O)NCC)C1c1occc1

InChI:

InChI=1/C12H16N2O3S/c1-3-13-10(15)7-14-11(16)8(2)18-12(14)9-5-4-6-17-9/h4-6,8,12H,3,7H2,1-2H3,(H,13,15)/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1735 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -3.02503	SlogP: 1.4737	Reactive groups: 0

Topological Properties
Globularity: 0.128459	Sterimol/B1: 3.13286	Sterimol/B2: 3.52707	Sterimol/B3: 3.78444
Sterimol/B4: 7.31281	Sterimol/L: 13.9679

Surface and Volume Properties
Accessible surface: 485.074	Positive charged surface: 310.595	Negative charged surface: 174.479	Volume: 247.5
Hydrophobic surface: 336.306	Hydrophilic surface: 148.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.