MMsINC Database Search


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MMsINC code: MMs02002711

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1cc(-n2ccnc2SCC(=O)Nc2ccccc2OCC)ccc1

InChI:

InChI=1/C19H18ClN3O2S/c1-2-25-17-9-4-3-8-16(17)22-18(24)13-26-19-21-10-11-23(19)15-7-5-6-14(20)12-15/h3-12H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.828 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -6.43842	SlogP: 4.6552	Reactive groups: 0

Topological Properties
Globularity: 0.0289709	Sterimol/B1: 2.9735	Sterimol/B2: 3.15011	Sterimol/B3: 3.76955
Sterimol/B4: 8.35272	Sterimol/L: 17.8242

Surface and Volume Properties
Accessible surface: 666.002	Positive charged surface: 386.31	Negative charged surface: 279.692	Volume: 352.125
Hydrophobic surface: 543.493	Hydrophilic surface: 122.509

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.