MMsINC Database Search


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MMsINC code: MMs00624294

Type: Neutral
Formula: C₁₀H₁₂IN₃OS

SMILES:

Ic1ccc(nc1)NC(=S)NC(=O)C(C)C

InChI:

InChI=1/C10H12IN3OS/c1-6(2)9(15)14-10(16)13-8-4-3-7(11)5-12-8/h3-6H,1-2H3,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2753 kcal/mol

Physical Properties
Molecular Weight: 349.196 g/mol	logS: -3.506	SlogP: 2.1552	Reactive groups: 0

Topological Properties
Globularity: 0.0225041	Sterimol/B1: 2.46418	Sterimol/B2: 2.69529	Sterimol/B3: 3.55297
Sterimol/B4: 5.11103	Sterimol/L: 16.3591

Surface and Volume Properties
Accessible surface: 485.73	Positive charged surface: 251.555	Negative charged surface: 234.175	Volume: 241.5
Hydrophobic surface: 329.417	Hydrophilic surface: 156.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.