MMsINC Database Search


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MMsINC code: MMs02151712

Type: Neutral
Formula: C₁₁H₁₅IN₂S

SMILES:

Ic1ccc(NC(=S)NC(C)(C)C)cc1

InChI:

InChI=1/C11H15IN2S/c1-11(2,3)14-10(15)13-9-6-4-8(12)5-7-9/h4-7H,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.255 kcal/mol

Physical Properties
Molecular Weight: 334.225 g/mol	logS: -4.61798	SlogP: 3.3761	Reactive groups: 0

Topological Properties
Globularity: 0.0763765	Sterimol/B1: 1.97329	Sterimol/B2: 3.67655	Sterimol/B3: 4.12252
Sterimol/B4: 4.75873	Sterimol/L: 15.2254

Surface and Volume Properties
Accessible surface: 473.103	Positive charged surface: 234.877	Negative charged surface: 238.226	Volume: 242.875
Hydrophobic surface: 353.571	Hydrophilic surface: 119.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.