MMsINC Database Search


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MMsINC code: MMs00592926

Type: Neutral
Formula: C₁₃H₁₂ClN₃S

SMILES:

Clc1ccccc1NC(=S)NCc1ncccc1

InChI:

InChI=1/C13H12ClN3S/c14-11-6-1-2-7-12(11)17-13(18)16-9-10-5-3-4-8-15-10/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)=79.4697 kcal/mol

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

Topological Properties
Globularity: 0.035378	Sterimol/B1: 2.50691	Sterimol/B2: 2.98485	Sterimol/B3: 3.93187
Sterimol/B4: 6.30906	Sterimol/L: 16.183

Surface and Volume Properties
Accessible surface: 498.978	Positive charged surface: 262.704	Negative charged surface: 236.273	Volume: 251.875
Hydrophobic surface: 398.909	Hydrophilic surface: 100.069

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.