MMsINC Database Search


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MMsINC code: MMs01506766

Type: Neutral
Formula: C₁₈H₁₉IN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H19IN2O3S/c1-14-5-7-17(8-6-14)25(23,24)21-11-9-20(10-12-21)18(22)15-3-2-4-16(19)13-15/h2-8,13H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3305 kcal/mol

Physical Properties
Molecular Weight: 470.331 g/mol	logS: -4.7472	SlogP: 2.74632	Reactive groups: 0

Topological Properties
Globularity: 0.102159	Sterimol/B1: 2.54561	Sterimol/B2: 3.2434	Sterimol/B3: 6.21096
Sterimol/B4: 6.32807	Sterimol/L: 17.2556

Surface and Volume Properties
Accessible surface: 625.505	Positive charged surface: 310.324	Negative charged surface: 315.181	Volume: 349.625
Hydrophobic surface: 538.746	Hydrophilic surface: 86.759

Pharmacophoric Properties
Hydrogen bond donors: 0	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.