MMsINC Database Search


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MMsINC code: MMs01513064

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)C(SC2=Nc3c(cccc3)C(=O)N2C(C)C)C)ccc1

InChI:

InChI=1/C20H20ClN3O2S/c1-12(2)24-19(26)16-9-4-5-10-17(16)23-20(24)27-13(3)18(25)22-15-8-6-7-14(21)11-15/h4-13H,1-3H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8674 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.84565	SlogP: 4.9521	Reactive groups: 0

Topological Properties
Globularity: 0.0381665	Sterimol/B1: 2.38926	Sterimol/B2: 2.71061	Sterimol/B3: 4.86784
Sterimol/B4: 9.31851	Sterimol/L: 18.0299

Surface and Volume Properties
Accessible surface: 648.261	Positive charged surface: 345.98	Negative charged surface: 302.281	Volume: 362.25
Hydrophobic surface: 512.709	Hydrophilic surface: 135.552

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.