MMsINC Database Search


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MMsINC code: MMs02557065

Type: Neutral
Formula: C₁₇H₁₉IN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)N2CCN(CC2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H19IN2O2S/c1-14-2-6-16(7-3-14)19-10-12-20(13-11-19)23(21,22)17-8-4-15(18)5-9-17/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.812 kcal/mol

Physical Properties
Molecular Weight: 442.321 g/mol	logS: -4.63447	SlogP: 3.11052	Reactive groups: 0

Topological Properties
Globularity: 0.042999	Sterimol/B1: 3.71291	Sterimol/B2: 3.71859	Sterimol/B3: 4.19038
Sterimol/B4: 4.47339	Sterimol/L: 19.4443

Surface and Volume Properties
Accessible surface: 601.417	Positive charged surface: 303.962	Negative charged surface: 297.455	Volume: 330.625
Hydrophobic surface: 533.931	Hydrophilic surface: 67.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.