MMsINC Database Search


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MMsINC code: MMs00619176

Type: Neutral
Formula: C₁₃H₁₂ClN₃S

SMILES:

Clc1ccc(NC(=S)NCc2ncccc2)cc1

InChI:

InChI=1/C13H12ClN3S/c14-10-4-6-11(7-5-10)17-13(18)16-9-12-3-1-2-8-15-12/h1-8H,9H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7126 kcal/mol

Physical Properties
Molecular Weight: 277.779 g/mol	logS: -4.0418	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0347299	Sterimol/B1: 2.20521	Sterimol/B2: 3.11906	Sterimol/B3: 4.44057
Sterimol/B4: 4.45881	Sterimol/L: 17.3959

Surface and Volume Properties
Accessible surface: 506.186	Positive charged surface: 265.964	Negative charged surface: 240.222	Volume: 251.25
Hydrophobic surface: 400.611	Hydrophilic surface: 105.575

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.