MMsINC Database Search


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MMsINC code: MMs01276754

Type: Neutral
Formula: C₁₈H₁₉IN₂O₃S

SMILES:

Ic1cc(NC(=O)C2N(S(=O)(=O)CC)Cc3c(C2)cccc3)ccc1

InChI:

InChI=1/C18H19IN2O3S/c1-2-25(23,24)21-12-14-7-4-3-6-13(14)10-17(21)18(22)20-16-9-5-8-15(19)11-16/h3-9,11,17H,2,10,12H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8616 kcal/mol

Physical Properties
Molecular Weight: 470.331 g/mol	logS: -4.74151	SlogP: 3.27267	Reactive groups: 0

Topological Properties
Globularity: 0.0484395	Sterimol/B1: 2.21015	Sterimol/B2: 2.94735	Sterimol/B3: 3.72125
Sterimol/B4: 9.51587	Sterimol/L: 16.3801

Surface and Volume Properties
Accessible surface: 591.507	Positive charged surface: 285.009	Negative charged surface: 306.498	Volume: 348
Hydrophobic surface: 500.928	Hydrophilic surface: 90.579

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.