MMsINC Database Search


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MMsINC code: MMs00966593

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1cc(OC)ccc1)C

InChI:

InChI=1/C14H20N2O5S/c1-10(17)15-13(7-8-22(3,19)20)14(18)16-11-5-4-6-12(9-11)21-2/h4-6,9,13H,7-8H2,1-3H3,(H,15,17)(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.221 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.13022	SlogP: 0.5731	Reactive groups: 0

Topological Properties
Globularity: 0.0464608	Sterimol/B1: 2.1034	Sterimol/B2: 3.25075	Sterimol/B3: 4.03442
Sterimol/B4: 8.82215	Sterimol/L: 16.4059

Surface and Volume Properties
Accessible surface: 580.035	Positive charged surface: 365.441	Negative charged surface: 214.595	Volume: 295.25
Hydrophobic surface: 433.602	Hydrophilic surface: 146.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.