MMsINC Database Search


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MMsINC code: MMs01339142

Type: Neutral
Formula: C₁₆H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(Cc1occc1)C

InChI:

InChI=1/C16H20N2O4S/c1-12(10-14-7-5-9-22-14)17-16(19)13-6-4-8-15(11-13)23(20,21)18(2)3/h4-9,11-12H,10H2,1-3H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0143 kcal/mol

Physical Properties
Molecular Weight: 336.412 g/mol	logS: -3.35272	SlogP: 1.89087	Reactive groups: 0

Topological Properties
Globularity: 0.0883545	Sterimol/B1: 2.11569	Sterimol/B2: 3.24383	Sterimol/B3: 5.00462
Sterimol/B4: 8.02248	Sterimol/L: 15.8757

Surface and Volume Properties
Accessible surface: 586.005	Positive charged surface: 360.627	Negative charged surface: 225.377	Volume: 312
Hydrophobic surface: 472.489	Hydrophilic surface: 113.516

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