MMsINC Database Search


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MMsINC code: MMs00146776

Type: Neutral
Formula: C₁₆H₁₃IN₂OS

SMILES:

Ic1cc2c(N=C(SCC)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C16H13IN2OS/c1-2-21-16-18-14-9-8-11(17)10-13(14)15(20)19(16)12-6-4-3-5-7-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3707 kcal/mol

Physical Properties
Molecular Weight: 408.263 g/mol	logS: -6.27589	SlogP: 4.6922	Reactive groups: 0

Topological Properties
Globularity: 0.0882597	Sterimol/B1: 2.42812	Sterimol/B2: 3.62155	Sterimol/B3: 3.62403
Sterimol/B4: 9.57326	Sterimol/L: 15.2441

Surface and Volume Properties
Accessible surface: 553.81	Positive charged surface: 277.349	Negative charged surface: 276.46	Volume: 301.125
Hydrophobic surface: 474.864	Hydrophilic surface: 78.946

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.