MMsINC Database Search


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MMsINC code: MMs00853013

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C17H20N2O4S/c1-3-17(20)19-12(2)9-13-10-15(6-7-16(13)19)24(21,22)18-11-14-5-4-8-23-14/h4-8,10,12,18H,3,9,11H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2209 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.55864	SlogP: 2.71207	Reactive groups: 0

Topological Properties
Globularity: 0.104589	Sterimol/B1: 2.49919	Sterimol/B2: 3.52765	Sterimol/B3: 5.652
Sterimol/B4: 7.78355	Sterimol/L: 17.0204

Surface and Volume Properties
Accessible surface: 587.169	Positive charged surface: 333.913	Negative charged surface: 253.255	Volume: 314.875
Hydrophobic surface: 422.361	Hydrophilic surface: 164.808

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.