MMsINC Database Search


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MMsINC code: MMs01428263

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1cc(NC(=S)N(C)c2ccccc2)ccc1C

InChI:

InChI=1/C15H15ClN2S/c1-11-8-9-12(10-14(11)16)17-15(19)18(2)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.79 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.4944	SlogP: 4.48162	Reactive groups: 0

Topological Properties
Globularity: 0.0569673	Sterimol/B1: 3.1884	Sterimol/B2: 3.60334	Sterimol/B3: 4.01488
Sterimol/B4: 5.35659	Sterimol/L: 15.3283

Surface and Volume Properties
Accessible surface: 513.909	Positive charged surface: 277.231	Negative charged surface: 236.677	Volume: 276
Hydrophobic surface: 464.663	Hydrophilic surface: 49.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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.