MMsINC Database Search


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MMsINC code: MMs01016752

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NC(COC)C)C

InChI:

InChI=1/C14H20N2O4S/c1-10(9-20-2)15-14(17)12-4-5-13-11(8-12)6-7-16(13)21(3,18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2174 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.09829	SlogP: 0.77337	Reactive groups: 0

Topological Properties
Globularity: 0.0511791	Sterimol/B1: 2.03044	Sterimol/B2: 3.17964	Sterimol/B3: 4.58301
Sterimol/B4: 5.87486	Sterimol/L: 15.7909

Surface and Volume Properties
Accessible surface: 555.906	Positive charged surface: 380.232	Negative charged surface: 175.674	Volume: 284.875
Hydrophobic surface: 437.619	Hydrophilic surface: 118.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.