MMsINC Database Search


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MMsINC code: MMs01472792

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CC(C)C)cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-13(2)11-24-19(26)16-5-3-4-6-17(16)23-20(24)27-12-18(25)22-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7485 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.59477	SlogP: 4.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0243636	Sterimol/B1: 2.07734	Sterimol/B2: 3.09873	Sterimol/B3: 3.35913
Sterimol/B4: 11.0027	Sterimol/L: 18.7066

Surface and Volume Properties
Accessible surface: 655.2	Positive charged surface: 363.841	Negative charged surface: 291.359	Volume: 364.625
Hydrophobic surface: 526.799	Hydrophilic surface: 128.401

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.