MMsINC Database Search


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MMsINC code: MMs00171833

Type: Neutral
Formula: C₁₄H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCC)c1ccc(OC)cc1

InChI:

InChI=1/C14H20N2O4S/c1-3-15-14(17)13-5-4-10-16(13)21(18,19)12-8-6-11(20-2)7-9-12/h6-9,13H,3-5,10H2,1-2H3,(H,15,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4164 kcal/mol

Physical Properties
Molecular Weight: 312.39 g/mol	logS: -2.40098	SlogP: 0.9844	Reactive groups: 0

Topological Properties
Globularity: 0.0886152	Sterimol/B1: 2.11361	Sterimol/B2: 3.09816	Sterimol/B3: 4.80068
Sterimol/B4: 8.62707	Sterimol/L: 15.4332

Surface and Volume Properties
Accessible surface: 546.215	Positive charged surface: 381.83	Negative charged surface: 164.385	Volume: 286.125
Hydrophobic surface: 441.249	Hydrophilic surface: 104.966

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.