MMsINC Database Search


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MMsINC code: MMs00104189

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C14H20N2O3S/c1-12(17)15-9-8-13-4-6-14(7-5-13)20(18,19)16-10-2-3-11-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8254 kcal/mol

Physical Properties
Molecular Weight: 296.391 g/mol	logS: -2.06578	SlogP: 1.14967	Reactive groups: 0

Topological Properties
Globularity: 0.0634021	Sterimol/B1: 3.33667	Sterimol/B2: 3.52908	Sterimol/B3: 3.83626
Sterimol/B4: 4.85359	Sterimol/L: 17.7808

Surface and Volume Properties
Accessible surface: 544.175	Positive charged surface: 351.812	Negative charged surface: 192.362	Volume: 278
Hydrophobic surface: 429.991	Hydrophilic surface: 114.184

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.