MMsINC Database Search


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MMsINC code: MMs02271328

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1cc(C)c(NC(=O)C(=O)CC(=O)C=2Sc3c(NC=2C)cccc3)cc1

InChI:

InChI=1/C20H17ClN2O3S/c1-11-9-13(21)7-8-14(11)23-20(26)17(25)10-16(24)19-12(2)22-15-5-3-4-6-18(15)27-19/h3-9,22H,10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.826 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -5.83596	SlogP: 4.56452	Reactive groups: 1

Topological Properties
Globularity: 0.00760237	Sterimol/B1: 2.32859	Sterimol/B2: 3.18761	Sterimol/B3: 3.2318
Sterimol/B4: 6.78247	Sterimol/L: 20.6913

Surface and Volume Properties
Accessible surface: 641.012	Positive charged surface: 328.581	Negative charged surface: 312.431	Volume: 352.75
Hydrophobic surface: 517.617	Hydrophilic surface: 123.395

Pharmacophoric Properties
Hydrogen bond donors: 2	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.