MMsINC Database Search


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MMsINC code: MMs00227276

Type: Neutral
Formula: C₁₉H₁₉ClN₄O₂S

SMILES:

Clc1cc(NCc2nnc(SCC(OCC)=O)n2-c2ccccc2)ccc1

InChI:

InChI=1/C19H19ClN4O2S/c1-2-26-18(25)13-27-19-23-22-17(24(19)16-9-4-3-5-10-16)12-21-15-8-6-7-14(20)11-15/h3-11,21H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2548 kcal/mol

Physical Properties
Molecular Weight: 402.906 g/mol	logS: -6.19024	SlogP: 4.4544	Reactive groups: 1

Topological Properties
Globularity: 0.0516409	Sterimol/B1: 2.39518	Sterimol/B2: 3.61676	Sterimol/B3: 4.5285
Sterimol/B4: 7.89365	Sterimol/L: 20.9075

Surface and Volume Properties
Accessible surface: 687.35	Positive charged surface: 372.278	Negative charged surface: 315.072	Volume: 364.375
Hydrophobic surface: 536.633	Hydrophilic surface: 150.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.