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MMsINC code: MMs02117165

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₃S

SMILES:

Clc1ccc(cc1)C1C(C=O)C(Sc2ncccc2)=NC(C)=C1C(OCC)=O

InChI:

InChI=1/C21H19ClN2O3S/c1-3-27-21(26)18-13(2)24-20(28-17-6-4-5-11-23-17)16(12-25)19(18)14-7-9-15(22)10-8-14/h4-12,16,19H,3H2,1-2H3/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.563 kcal/mol

Physical Properties
Molecular Weight: 414.913 g/mol	logS: -5.64127	SlogP: 4.6752	Reactive groups: 1

Topological Properties
Globularity: 0.171116	Sterimol/B1: 3.53824	Sterimol/B2: 4.13255	Sterimol/B3: 6.01863
Sterimol/B4: 8.59299	Sterimol/L: 16.8224

Surface and Volume Properties
Accessible surface: 642.767	Positive charged surface: 352.076	Negative charged surface: 290.691	Volume: 370
Hydrophobic surface: 509.472	Hydrophilic surface: 133.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02117166
KEYORGANICS-ZINC04024990