MMsINC Database Search


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MMsINC code: MMs01752722

Type: Neutral
Formula: C₉H₇IN₂OS

SMILES:

Ic1cc2c(N=C(S)N(C)C2=O)cc1

InChI:

InChI=1/C9H7IN2OS/c1-12-8(13)6-4-5(10)2-3-7(6)11-9(12)14/h2-4H,1H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.0475 kcal/mol

Physical Properties
Molecular Weight: 318.138 g/mol	logS: -4.1214	SlogP: 2.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0111917	Sterimol/B1: 2.36516	Sterimol/B2: 2.51305	Sterimol/B3: 3.16668
Sterimol/B4: 5.53736	Sterimol/L: 12.4591

Surface and Volume Properties
Accessible surface: 416.351	Positive charged surface: 187.566	Negative charged surface: 228.785	Volume: 200
Hydrophobic surface: 311.724	Hydrophilic surface: 104.627

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.