MMsINC Database Search


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MMsINC code: MMs00985147

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H24N2O3S/c1-5-13(3)19-17(21)11-24(22)10-16-14(4)23-18(20-16)15-8-6-7-12(2)9-15/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)/t13-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1034 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -5.08827	SlogP: 3.38824	Reactive groups: 0

Topological Properties
Globularity: 0.0375039	Sterimol/B1: 2.90121	Sterimol/B2: 3.26763	Sterimol/B3: 4.21206
Sterimol/B4: 7.67166	Sterimol/L: 20.1233

Surface and Volume Properties
Accessible surface: 663.17	Positive charged surface: 431.166	Negative charged surface: 232.004	Volume: 341.625
Hydrophobic surface: 527.633	Hydrophilic surface: 135.537

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.