MMsINC Database Search


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MMsINC code: MMs00626134

Type: Neutral
Formula: C₁₁H₁₅ClN₂S

SMILES:

Clc1cc(NC(=S)NC(C)(C)C)ccc1

InChI:

InChI=1/C11H15ClN2S/c1-11(2,3)14-10(15)13-9-6-4-5-8(12)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)=113.871 kcal/mol

Physical Properties
Molecular Weight: 242.774 g/mol	logS: -4.36075	SlogP: 3.4249	Reactive groups: 0

Topological Properties
Globularity: 0.0823121	Sterimol/B1: 2.57363	Sterimol/B2: 3.59337	Sterimol/B3: 4.01201
Sterimol/B4: 5.35676	Sterimol/L: 13.4228

Surface and Volume Properties
Accessible surface: 449.317	Positive charged surface: 241.824	Negative charged surface: 207.492	Volume: 226.5
Hydrophobic surface: 331.118	Hydrophilic surface: 118.199

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.