MMsINC Database Search


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MMsINC code: MMs01116299

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCCO)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9776 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.94416	SlogP: 0.11412	Reactive groups: 0

Topological Properties
Globularity: 0.10177	Sterimol/B1: 1.9932	Sterimol/B2: 3.13253	Sterimol/B3: 4.46669
Sterimol/B4: 9.57393	Sterimol/L: 13.9242

Surface and Volume Properties
Accessible surface: 538.622	Positive charged surface: 374.571	Negative charged surface: 164.05	Volume: 281.125
Hydrophobic surface: 391.735	Hydrophilic surface: 146.887

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.