MMsINC Database Search


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MMsINC code: MMs00985170

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCC

InChI:

InChI=1/C17H22N2O3S/c1-4-8-18-16(20)11-23(21)10-15-13(3)22-17(19-15)14-7-5-6-12(2)9-14/h5-7,9H,4,8,10-11H2,1-3H3,(H,18,20)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.176 kcal/mol

Physical Properties
Molecular Weight: 334.44 g/mol	logS: -4.76106	SlogP: 2.99974	Reactive groups: 0

Topological Properties
Globularity: 0.0322647	Sterimol/B1: 2.83192	Sterimol/B2: 3.88409	Sterimol/B3: 4.58054
Sterimol/B4: 6.62251	Sterimol/L: 21.5328

Surface and Volume Properties
Accessible surface: 639.058	Positive charged surface: 422.427	Negative charged surface: 216.631	Volume: 323.75
Hydrophobic surface: 510.898	Hydrophilic surface: 128.16

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.