MMsINC Database Search


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MMsINC code: MMs00136889

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCC1OCCC1)C

InChI:

InChI=1/C14H20N2O4S/c1-16(21(2,18)19)12-7-5-11(6-8-12)14(17)15-10-13-4-3-9-20-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8942 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.13959	SlogP: 0.9912	Reactive groups: 0

Topological Properties
Globularity: 0.0295344	Sterimol/B1: 2.58827	Sterimol/B2: 3.79764	Sterimol/B3: 4.31516
Sterimol/B4: 5.93585	Sterimol/L: 16.7115

Surface and Volume Properties
Accessible surface: 549.96	Positive charged surface: 362.313	Negative charged surface: 187.647	Volume: 280.75
Hydrophobic surface: 436.118	Hydrophilic surface: 113.842

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.