MMsINC Database Search


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MMsINC code: MMs00967695

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₂S

SMILES:

Clc1cc2N(C)C(=O)C=C(SCC(=O)Nc3ncc(cc3)C)c2cc1

InChI:

InChI=1/C18H16ClN3O2S/c1-11-3-6-16(20-9-11)21-17(23)10-25-15-8-18(24)22(2)14-7-12(19)4-5-13(14)15/h3-9H,10H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4015 kcal/mol

Physical Properties
Molecular Weight: 373.864 g/mol	logS: -5.11094	SlogP: 3.73262	Reactive groups: 0

Topological Properties
Globularity: 0.00465036	Sterimol/B1: 2.33784	Sterimol/B2: 2.58377	Sterimol/B3: 4.56233
Sterimol/B4: 5.82255	Sterimol/L: 19.7071

Surface and Volume Properties
Accessible surface: 618.516	Positive charged surface: 352.744	Negative charged surface: 265.773	Volume: 331.25
Hydrophobic surface: 488.686	Hydrophilic surface: 129.83

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.