MMsINC Database Search


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MMsINC code: MMs01713275

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCCCOCC

InChI:

InChI=1/C13H20N2O4S/c1-3-19-9-5-8-15-13(16)11-6-4-7-12(10-11)20(17,18)14-2/h4,6-7,10,14H,3,5,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6578 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.04061	SlogP: 0.7511	Reactive groups: 0

Topological Properties
Globularity: 0.0282953	Sterimol/B1: 2.98216	Sterimol/B2: 4.07846	Sterimol/B3: 4.59141
Sterimol/B4: 4.61107	Sterimol/L: 18.7359

Surface and Volume Properties
Accessible surface: 574.096	Positive charged surface: 394.677	Negative charged surface: 179.419	Volume: 279.875
Hydrophobic surface: 410.406	Hydrophilic surface: 163.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.