MMsINC Database Search


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MMsINC code: MMs02072477

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1cc(ccc1OC)C

InChI:

InChI=1/C21H18ClN3O2S/c1-13-3-8-19(27-2)17(9-13)23-20(26)10-16-12-28-21-24-18(11-25(16)21)14-4-6-15(22)7-5-14/h3-9,11-12H,10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.956 kcal/mol

Physical Properties
Molecular Weight: 411.913 g/mol	logS: -6.92962	SlogP: 5.45342	Reactive groups: 0

Topological Properties
Globularity: 0.097259	Sterimol/B1: 2.45792	Sterimol/B2: 2.5262	Sterimol/B3: 6.00061
Sterimol/B4: 9.11874	Sterimol/L: 17.9874

Surface and Volume Properties
Accessible surface: 684.759	Positive charged surface: 367.738	Negative charged surface: 317.021	Volume: 371.25
Hydrophobic surface: 610.836	Hydrophilic surface: 73.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.