MMsINC Database Search


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MMsINC code: MMs00594849

Type: Neutral
Formula: C₁₂H₁₆ClN₃S

SMILES:

Clc1ccc(N2NC(NC2=S)(CC)CC)cc1

InChI:

InChI=1/C12H16ClN3S/c1-3-12(4-2)14-11(17)16(15-12)10-7-5-9(13)6-8-10/h5-8,15H,3-4H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5893 kcal/mol

Physical Properties
Molecular Weight: 269.8 g/mol	logS: -4.23318	SlogP: 3.0554	Reactive groups: 0

Topological Properties
Globularity: 0.149178	Sterimol/B1: 2.41609	Sterimol/B2: 3.72987	Sterimol/B3: 4.76866
Sterimol/B4: 7.17211	Sterimol/L: 13.3546

Surface and Volume Properties
Accessible surface: 470.01	Positive charged surface: 233.896	Negative charged surface: 236.114	Volume: 251.125
Hydrophobic surface: 342.367	Hydrophilic surface: 127.643

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.