MMsINC Database Search


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MMsINC code: MMs02002713

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1cc(-n2ccnc2SCC(=O)NCc2cc3OCOc3cc2)ccc1

InChI:

InChI=1/C19H16ClN3O3S/c20-14-2-1-3-15(9-14)23-7-6-21-19(23)27-11-18(24)22-10-13-4-5-16-17(8-13)26-12-25-16/h1-9H,10-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4058 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -5.95997	SlogP: 3.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0401004	Sterimol/B1: 3.24121	Sterimol/B2: 4.59785	Sterimol/B3: 4.70629
Sterimol/B4: 6.70712	Sterimol/L: 20.0412

Surface and Volume Properties
Accessible surface: 667.223	Positive charged surface: 386.715	Negative charged surface: 280.508	Volume: 353.125
Hydrophobic surface: 504.39	Hydrophilic surface: 162.833

Pharmacophoric Properties
Hydrogen bond donors: 1	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.