MMsINC Database Search


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MMsINC code: MMs02299978

Type: Neutral
Formula: C₁₆H₁₂IN₃O₃S

SMILES:

Ic1cc2c(N=C(N(NC(=O)\C=C(/O)\C)C2=O)c2sccc2)cc1

InChI:

InChI=1/C16H12IN3O3S/c1-9(21)7-14(22)19-20-15(13-3-2-6-24-13)18-12-5-4-10(17)8-11(12)16(20)23/h2-8,21H,1H3,(H,19,22)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2048 kcal/mol

Physical Properties
Molecular Weight: 453.26 g/mol	logS: -5.1233	SlogP: 3.3798	Reactive groups: 0

Topological Properties
Globularity: 0.0456621	Sterimol/B1: 3.27238	Sterimol/B2: 3.27429	Sterimol/B3: 3.9103
Sterimol/B4: 8.56068	Sterimol/L: 16.2079

Surface and Volume Properties
Accessible surface: 580.978	Positive charged surface: 244.179	Negative charged surface: 336.799	Volume: 316.75
Hydrophobic surface: 472.568	Hydrophilic surface: 108.41

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02299979 NCID-ZINC01663596	MMs02299980 NCID-ZINC01663596	MMs02299981 NCID-ZINC01663596
MMs02299982 NCID-ZINC01663596