MMsINC Database Search


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MMsINC code: MMs02602853

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)CSCC(=O)Nc2ccc(cc2)C(OCCC)=O)cc1

InChI:

InChI=1/C20H21ClN2O4S/c1-2-11-27-20(26)14-3-7-16(8-4-14)22-18(24)12-28-13-19(25)23-17-9-5-15(21)6-10-17/h3-10H,2,11-13H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.831 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -6.22028	SlogP: 4.2172	Reactive groups: 0

Topological Properties
Globularity: 0.0126653	Sterimol/B1: 2.75473	Sterimol/B2: 3.67464	Sterimol/B3: 4.00474
Sterimol/B4: 4.84489	Sterimol/L: 26.4787

Surface and Volume Properties
Accessible surface: 739.448	Positive charged surface: 426.818	Negative charged surface: 312.63	Volume: 385.125
Hydrophobic surface: 560.092	Hydrophilic surface: 179.356

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.