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MMsINC code: MMs00717821

Type: Tautomer
Formula: C₁₃H₁₅ClN₄S

SMILES:

Clc1ccccc1NC(=S)NCCCn1ccnc1

InChI:

InChI=1/C13H15ClN4S/c14-11-4-1-2-5-12(11)17-13(19)16-6-3-8-18-9-7-15-10-18/h1-2,4-5,7,9-10H,3,6,8H2,(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0204 kcal/mol

Physical Properties
Molecular Weight: 294.81 g/mol	logS: -3.87346	SlogP: 3.1796	Reactive groups: 0

Topological Properties
Globularity: 0.0332822	Sterimol/B1: 2.52966	Sterimol/B2: 2.94966	Sterimol/B3: 3.72832
Sterimol/B4: 6.40455	Sterimol/L: 17.7219

Surface and Volume Properties
Accessible surface: 535.596	Positive charged surface: 323.391	Negative charged surface: 212.204	Volume: 271.75
Hydrophobic surface: 414.558	Hydrophilic surface: 121.038

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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Parent related molecule:

MMs00717820
CHEMBRIDGE-ZINC02814787