MMsINC Database Search


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MMsINC code: MMs00985175

Type: Neutral
Formula: C₁₉H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C19H26N2O3S/c1-13(2)8-9-20-18(22)12-25(23)11-17-15(4)24-19(21-17)16-7-5-6-14(3)10-16/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,20,22)/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.188 kcal/mol

Physical Properties
Molecular Weight: 362.494 g/mol	logS: -5.7915	SlogP: 3.63584	Reactive groups: 0

Topological Properties
Globularity: 0.027659	Sterimol/B1: 2.32391	Sterimol/B2: 4.44922	Sterimol/B3: 4.92219
Sterimol/B4: 6.15408	Sterimol/L: 22.5005

Surface and Volume Properties
Accessible surface: 692.269	Positive charged surface: 466.162	Negative charged surface: 226.107	Volume: 359
Hydrophobic surface: 552.173	Hydrophilic surface: 140.096

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.