MMsINC Database Search


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MMsINC code: MMs00566126

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂S

SMILES:

Clc1ccc(nc1)NC(=O)CSc1[nH]c(Cc2ccc(O)cc2)c(n1)C

InChI:

InChI=1/C18H17ClN4O2S/c1-11-15(8-12-2-5-14(24)6-3-12)22-18(21-11)26-10-17(25)23-16-7-4-13(19)9-20-16/h2-7,9,24H,8,10H2,1H3,(H,21,22)(H,20,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0385 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -5.30337	SlogP: 3.79369	Reactive groups: 0

Topological Properties
Globularity: 0.0503044	Sterimol/B1: 2.26386	Sterimol/B2: 3.93595	Sterimol/B3: 4.49419
Sterimol/B4: 7.2797	Sterimol/L: 21.3668

Surface and Volume Properties
Accessible surface: 653.427	Positive charged surface: 378.608	Negative charged surface: 274.819	Volume: 343.625
Hydrophobic surface: 467.535	Hydrophilic surface: 185.892

Pharmacophoric Properties
Hydrogen bond donors: 4	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.