MMsINC Database Search


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MMsINC code: MMs01907563

Type: Neutral
Formula: C₁₅H₁₁IN₂OS

SMILES:

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

InChI:

InChI=1/C15H11IN2OS/c1-9-4-2-3-5-13(9)18-14(19)11-8-10(16)6-7-12(11)17-15(18)20/h2-8H,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4911 kcal/mol

Physical Properties
Molecular Weight: 394.236 g/mol	logS: -6.10573	SlogP: 4.17732	Reactive groups: 0

Topological Properties
Globularity: 0.152124	Sterimol/B1: 2.21194	Sterimol/B2: 4.93472	Sterimol/B3: 5.28044
Sterimol/B4: 6.25319	Sterimol/L: 15.0778

Surface and Volume Properties
Accessible surface: 512.207	Positive charged surface: 214.832	Negative charged surface: 297.374	Volume: 280.75
Hydrophobic surface: 433.658	Hydrophilic surface: 78.549

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.