MMsINC Database Search


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MMsINC code: MMs03627155

Type: Neutral
Formula: C₁₂H₁₅ClN₂S

SMILES:

Clc1cc(ccc1NC(=S)NC1CCC1)C

InChI:

InChI=1/C12H15ClN2S/c1-8-5-6-11(10(13)7-8)15-12(16)14-9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9867 kcal/mol

Physical Properties
Molecular Weight: 254.785 g/mol	logS: -4.60719	SlogP: 3.48732	Reactive groups: 0

Topological Properties
Globularity: 0.0442808	Sterimol/B1: 3.10747	Sterimol/B2: 3.18662	Sterimol/B3: 3.54626
Sterimol/B4: 5.61565	Sterimol/L: 15.1163

Surface and Volume Properties
Accessible surface: 478.563	Positive charged surface: 143.072	Negative charged surface: 173.044	Volume: 239.625
Hydrophobic surface: 400.581	Hydrophilic surface: 77.982

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.