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MMsINC code: MMs01050564

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(cc1)CNC(=O)C(N1Cc2c(cccc2)C1=O)CCS(=O)(=O)C

InChI:

InChI=1/C20H21ClN2O4S/c1-28(26,27)11-10-18(19(24)22-12-14-6-8-16(21)9-7-14)23-13-15-4-2-3-5-17(15)20(23)25/h2-9,18H,10-13H2,1H3,(H,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7207 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -4.53512	SlogP: 2.9483	Reactive groups: 0

Topological Properties
Globularity: 0.0906606	Sterimol/B1: 2.47104	Sterimol/B2: 3.45261	Sterimol/B3: 4.35289
Sterimol/B4: 9.31514	Sterimol/L: 19.1095

Surface and Volume Properties
Accessible surface: 691.016	Positive charged surface: 345.29	Negative charged surface: 345.726	Volume: 373.875
Hydrophobic surface: 559.079	Hydrophilic surface: 131.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.