MMsINC Database Search


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MMsINC code: MMs01950425

Type: Neutral
Formula: C₁₈H₁₉ClN₄OS

SMILES:

Clc1cc2[nH]c(SCC(=O)Nc3ccccc3C(C)(C)C)nc2nc1

InChI:

InChI=1/C18H19ClN4OS/c1-18(2,3)12-6-4-5-7-13(12)21-15(24)10-25-17-22-14-8-11(19)9-20-16(14)23-17/h4-9H,10H2,1-3H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.634 kcal/mol

Physical Properties
Molecular Weight: 374.896 g/mol	logS: -7.84349	SlogP: 4.6396	Reactive groups: 0

Topological Properties
Globularity: 0.0266623	Sterimol/B1: 2.55707	Sterimol/B2: 3.06133	Sterimol/B3: 4.01469
Sterimol/B4: 7.44805	Sterimol/L: 19.3988

Surface and Volume Properties
Accessible surface: 622.755	Positive charged surface: 339.678	Negative charged surface: 283.078	Volume: 339.5
Hydrophobic surface: 435.643	Hydrophilic surface: 187.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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.