MMsINC Database Search


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MMsINC code: MMs03498084

Type: Neutral
Formula: C₁₆H₂₂ClN₃OS

SMILES:

Clc1cccc(NC(=S)NC(=O)C(C)(C)C)c1N1CCCC1

InChI:

InChI=1/C16H22ClN3OS/c1-16(2,3)14(21)19-15(22)18-12-8-6-7-11(17)13(12)20-9-4-5-10-20/h6-8H,4-5,9-10H2,1-3H3,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.34 kcal/mol

Physical Properties
Molecular Weight: 339.891 g/mol	logS: -4.87721	SlogP: 3.7993	Reactive groups: 0

Topological Properties
Globularity: 0.0894427	Sterimol/B1: 3.04892	Sterimol/B2: 4.09432	Sterimol/B3: 4.71582
Sterimol/B4: 6.27294	Sterimol/L: 15.4204

Surface and Volume Properties
Accessible surface: 562.098	Positive charged surface: 328.455	Negative charged surface: 233.642	Volume: 315.5
Hydrophobic surface: 431.089	Hydrophilic surface: 131.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.