MMsINC Database Search


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MMsINC code: MMs03077217

Type: Neutral
Formula: C₂₁H₁₆IN₃OS

SMILES:

Ic1cc(ccc1)-c1[nH]c(nc1-c1ccncc1)-c1ccc(S(=O)C)cc1

InChI:

InChI=1/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1092 kcal/mol

Physical Properties
Molecular Weight: 485.349 g/mol	logS: -7.48867	SlogP: 5.1477	Reactive groups: 0

Topological Properties
Globularity: 0.04059	Sterimol/B1: 3.76203	Sterimol/B2: 4.00778	Sterimol/B3: 5.80542
Sterimol/B4: 6.26932	Sterimol/L: 18.4195

Surface and Volume Properties
Accessible surface: 656.863	Positive charged surface: 351.589	Negative charged surface: 305.274	Volume: 373.5
Hydrophobic surface: 567.53	Hydrophilic surface: 89.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.