MMsINC Database Search


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MMsINC code: MMs00178229

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1-c1onc(c1)C(=O)Nc1sc2c(CCCC2)c1C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7357 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -6.58955	SlogP: 4.28644	Reactive groups: 0

Topological Properties
Globularity: 0.0263564	Sterimol/B1: 2.49697	Sterimol/B2: 3.33986	Sterimol/B3: 4.88409
Sterimol/B4: 6.40422	Sterimol/L: 19.888

Surface and Volume Properties
Accessible surface: 635.613	Positive charged surface: 346.364	Negative charged surface: 289.249	Volume: 345.125
Hydrophobic surface: 473.724	Hydrophilic surface: 161.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.