MMsINC Database Search


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MMsINC code: MMs01407078

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)CNS(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H16ClN3O5S/c20-19-16(6-3-9-21-19)23-17(24)12-28-18(25)11-22-29(26,27)15-8-7-13-4-1-2-5-14(13)10-15/h1-10,22H,11-12H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1727 kcal/mol

Physical Properties
Molecular Weight: 433.872 g/mol	logS: -5.29275	SlogP: 2.3484	Reactive groups: 1

Topological Properties
Globularity: 0.0585695	Sterimol/B1: 2.41291	Sterimol/B2: 4.08903	Sterimol/B3: 5.1241
Sterimol/B4: 8.04474	Sterimol/L: 19.7533

Surface and Volume Properties
Accessible surface: 690.407	Positive charged surface: 341.325	Negative charged surface: 338.011	Volume: 363.375
Hydrophobic surface: 495.884	Hydrophilic surface: 194.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.