MMsINC Database Search


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MMsINC code: MMs01831943

Type: Neutral
Formula: C₁₆H₁₃IN₂OS

SMILES:

Ic1cc2c(N=C(SC)N(c3ccccc3C)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1119 kcal/mol

Physical Properties
Molecular Weight: 408.263 g/mol	logS: -6.10915	SlogP: 4.61052	Reactive groups: 0

Topological Properties
Globularity: 0.156608	Sterimol/B1: 2.18787	Sterimol/B2: 5.02281	Sterimol/B3: 6.26756
Sterimol/B4: 6.74763	Sterimol/L: 15.0313

Surface and Volume Properties
Accessible surface: 539.375	Positive charged surface: 241.83	Negative charged surface: 297.545	Volume: 298.125
Hydrophobic surface: 484.908	Hydrophilic surface: 54.467

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.