MMsINC Database Search


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MMsINC code: MMs01506760

Type: Neutral
Formula: C₁₈H₁₉IN₂O₃S

SMILES:

Ic1ccc(cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.458 kcal/mol

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

Topological Properties
Globularity: 0.0951549	Sterimol/B1: 3.19077	Sterimol/B2: 3.96339	Sterimol/B3: 5.51645
Sterimol/B4: 6.4287	Sterimol/L: 18.5388

Surface and Volume Properties
Accessible surface: 625.347	Positive charged surface: 311.366	Negative charged surface: 313.981	Volume: 349.5
Hydrophobic surface: 538.589	Hydrophilic surface: 86.758

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.