MMsINC Database Search


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MMsINC code: MMs00971794

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1cc(ccc1)CNC(=O)c1sc-2c(c1)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C21H17ClN2O2S/c1-2-24-17-9-4-3-8-15(17)19-16(21(24)26)11-18(27-19)20(25)23-12-13-6-5-7-14(22)10-13/h3-11H,2,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6054 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -6.78076	SlogP: 5.245	Reactive groups: 0

Topological Properties
Globularity: 0.0378167	Sterimol/B1: 3.41288	Sterimol/B2: 3.86575	Sterimol/B3: 4.65158
Sterimol/B4: 7.34391	Sterimol/L: 18.0616

Surface and Volume Properties
Accessible surface: 648.738	Positive charged surface: 313.324	Negative charged surface: 335.414	Volume: 356.25
Hydrophobic surface: 545.896	Hydrophilic surface: 102.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.