MMsINC Database Search


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MMsINC code: MMs02010332

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1cc(NC(=O)CSc2c3c(n(c2)CCC)cccc3)c(OC)cc1

InChI:

InChI=1/C20H21ClN2O2S/c1-3-10-23-12-19(15-6-4-5-7-17(15)23)26-13-20(24)22-16-11-14(21)8-9-18(16)25-2/h4-9,11-12H,3,10,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2184 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -5.90027	SlogP: 5.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0194689	Sterimol/B1: 2.08537	Sterimol/B2: 3.02209	Sterimol/B3: 3.09779
Sterimol/B4: 9.55939	Sterimol/L: 18.0644

Surface and Volume Properties
Accessible surface: 670.923	Positive charged surface: 398.023	Negative charged surface: 267.203	Volume: 366.5
Hydrophobic surface: 564.378	Hydrophilic surface: 106.545

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.