MMsINC Database Search


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MMsINC code: MMs02765411

Type: Neutral
Formula: C₁₆H₁₆ClN₃OS₂

SMILES:

Clc1cccc(NC(=S)NC(=O)c2sccc2)c1N1CCCC1

InChI:

InChI=1/C16H16ClN3OS2/c17-11-5-3-6-12(14(11)20-8-1-2-9-20)18-16(22)19-15(21)13-7-4-10-23-13/h3-7,10H,1-2,8-9H2,(H2,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.648 kcal/mol

Physical Properties
Molecular Weight: 365.909 g/mol	logS: -5.83911	SlogP: 4.1285	Reactive groups: 0

Topological Properties
Globularity: 0.0522317	Sterimol/B1: 2.56442	Sterimol/B2: 3.1586	Sterimol/B3: 3.47372
Sterimol/B4: 8.30872	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 569.507	Positive charged surface: 299.316	Negative charged surface: 270.192	Volume: 314.625
Hydrophobic surface: 450.245	Hydrophilic surface: 119.262

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.