MMsINC Database Search


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MMsINC code: MMs01938115

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₂S

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccc(OCC)cc3)nc2nc1

InChI:

InChI=1/C16H15ClN4O2S/c1-2-23-12-5-3-11(4-6-12)19-14(22)9-24-16-20-13-7-10(17)8-18-15(13)21-16/h3-8H,2,9H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8749 kcal/mol

Physical Properties
Molecular Weight: 362.841 g/mol	logS: -6.51495	SlogP: 3.7408	Reactive groups: 0

Topological Properties
Globularity: 0.00829419	Sterimol/B1: 2.6238	Sterimol/B2: 2.83385	Sterimol/B3: 3.55184
Sterimol/B4: 4.08654	Sterimol/L: 23.026

Surface and Volume Properties
Accessible surface: 625.624	Positive charged surface: 361.35	Negative charged surface: 264.275	Volume: 315.5
Hydrophobic surface: 438.172	Hydrophilic surface: 187.452

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.