MMsINC Database Search


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MMsINC code: MMs03471698

Type: Neutral
Formula: C₁₄H₁₈N₂O₄S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1O)C(=O)NCCO

InChI:

InChI=1/C14H18N2O4S/c1-9(18)16-11(13(20)15-6-7-17)8-21-14(16)10-4-2-3-5-12(10)19/h2-5,11,14,17,19H,6-8H2,1H3,(H,15,20)/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1136 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -2.06191	SlogP: 0.5587	Reactive groups: 0

Topological Properties
Globularity: 0.124078	Sterimol/B1: 2.52587	Sterimol/B2: 4.22951	Sterimol/B3: 4.86266
Sterimol/B4: 6.108	Sterimol/L: 15.37

Surface and Volume Properties
Accessible surface: 525.274	Positive charged surface: 338.691	Negative charged surface: 186.583	Volume: 279.5
Hydrophobic surface: 344.065	Hydrophilic surface: 181.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.