MMsINC Database Search


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MMsINC code: MMs03170021

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)N)c1ccc(OCC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-2-20-12-5-7-13(8-6-12)21(18,19)16-9-3-4-11(10-16)14(15)17/h5-8,11H,2-4,9-10H2,1H3,(H2,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4037 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.26345	SlogP: 0.9713	Reactive groups: 0

Topological Properties
Globularity: 0.0673048	Sterimol/B1: 2.34025	Sterimol/B2: 4.0083	Sterimol/B3: 4.70925
Sterimol/B4: 5.49939	Sterimol/L: 16.9147

Surface and Volume Properties
Accessible surface: 543.418	Positive charged surface: 349.948	Negative charged surface: 193.469	Volume: 283.25
Hydrophobic surface: 358.488	Hydrophilic surface: 184.93

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.