MMsINC Database Search


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MMsINC code: MMs00722914

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1ccccc1CSC=1NC(=O)CC(C=1C#N)c1ccc(OCC)cc1

InChI:

InChI=1/C21H19ClN2O2S/c1-2-26-16-9-7-14(8-10-16)17-11-20(25)24-21(18(17)12-23)27-13-15-5-3-4-6-19(15)22/h3-10,17H,2,11,13H2,1H3,(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4179 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.38375	SlogP: 5.27718	Reactive groups: 0

Topological Properties
Globularity: 0.0741616	Sterimol/B1: 2.4188	Sterimol/B2: 4.66295	Sterimol/B3: 5.4595
Sterimol/B4: 8.75913	Sterimol/L: 17.8326

Surface and Volume Properties
Accessible surface: 665.397	Positive charged surface: 340.09	Negative charged surface: 325.307	Volume: 365.125
Hydrophobic surface: 492.203	Hydrophilic surface: 173.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.