MMsINC Database Search


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MMsINC code: MMs00435662

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(NC(=O)CSC2=Nc3c(cccc3)C(=O)N2CCCC)cc1

InChI:

InChI=1/C20H20ClN3O2S/c1-2-3-12-24-19(26)16-6-4-5-7-17(16)23-20(24)27-13-18(25)22-15-10-8-14(21)9-11-15/h4-11H,2-3,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9675 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.90822	SlogP: 4.9553	Reactive groups: 0

Topological Properties
Globularity: 0.0280312	Sterimol/B1: 2.16318	Sterimol/B2: 2.53216	Sterimol/B3: 4.21581
Sterimol/B4: 11.8815	Sterimol/L: 18.6411

Surface and Volume Properties
Accessible surface: 683.626	Positive charged surface: 381.735	Negative charged surface: 301.891	Volume: 365.625
Hydrophobic surface: 556.124	Hydrophilic surface: 127.502

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.