MMsINC Database Search


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MMsINC code: MMs02257123

Type: Neutral
Formula: C₁₂H₁₆ClN₃S₂

SMILES:

Clc1ccc(N(C(=S)N(C)C)C(=S)N(C)C)cc1

InChI:

InChI=1/C12H16ClN3S2/c1-14(2)11(17)16(12(18)15(3)4)10-7-5-9(13)6-8-10/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=228.226 kcal/mol

Physical Properties
Molecular Weight: 301.866 g/mol	logS: -5.23546	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.200179	Sterimol/B1: 3.13231	Sterimol/B2: 3.55792	Sterimol/B3: 4.22459
Sterimol/B4: 7.65218	Sterimol/L: 13.4477

Surface and Volume Properties
Accessible surface: 485.864	Positive charged surface: 287.259	Negative charged surface: 198.605	Volume: 267.875
Hydrophobic surface: 395.06	Hydrophilic surface: 90.804

Pharmacophoric Properties
Hydrogen bond donors: 0	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.