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MMsINC code: MMs01487278

Type: Neutral
Formula: C₁₃H₁₄ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NC)n1C

InChI:

InChI=1/C13H14ClN5O2S/c1-15-12(21)16-10(20)7-22-13-18-17-11(19(13)2)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.861 kcal/mol

Physical Properties
Molecular Weight: 339.807 g/mol	logS: -5.32158	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.00641894	Sterimol/B1: 2.44326	Sterimol/B2: 2.45551	Sterimol/B3: 3.93884
Sterimol/B4: 4.18627	Sterimol/L: 21.1882

Surface and Volume Properties
Accessible surface: 576.36	Positive charged surface: 338.704	Negative charged surface: 237.656	Volume: 290.5
Hydrophobic surface: 391.651	Hydrophilic surface: 184.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.