MMsINC Database Search


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MMsINC code: MMs00659020

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)CC)ccc1C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C19H15ClN2O3S/c1-2-17(23)22-19(26)21-12-7-8-13(15(20)10-12)14-9-11-5-3-4-6-16(11)25-18(14)24/h3-10H,2H2,1H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.442 kcal/mol

Physical Properties
Molecular Weight: 386.859 g/mol	logS: -7.15749	SlogP: 4.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0391514	Sterimol/B1: 3.10394	Sterimol/B2: 3.63129	Sterimol/B3: 4.32512
Sterimol/B4: 5.60784	Sterimol/L: 20.8999

Surface and Volume Properties
Accessible surface: 623.164	Positive charged surface: 325.128	Negative charged surface: 298.037	Volume: 337.625
Hydrophobic surface: 434.605	Hydrophilic surface: 188.559

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.