MMsINC Database Search


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MMsINC code: MMs01922777

Type: Neutral
Formula: C₂₁H₂₄ClNO₄S

SMILES:

Clc1ccccc1OCC(=O)N(Cc1ccc(cc1)CC)C1CCS(=O)(=O)C1

InChI:

InChI=1/C21H24ClNO4S/c1-2-16-7-9-17(10-8-16)13-23(18-11-12-28(25,26)15-18)21(24)14-27-20-6-4-3-5-19(20)22/h3-10,18H,2,11-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.786 kcal/mol

Physical Properties
Molecular Weight: 421.945 g/mol	logS: -5.45495	SlogP: 3.76347	Reactive groups: 0

Topological Properties
Globularity: 0.0773823	Sterimol/B1: 3.2304	Sterimol/B2: 4.22239	Sterimol/B3: 4.66938
Sterimol/B4: 8.93511	Sterimol/L: 18.0544

Surface and Volume Properties
Accessible surface: 668.305	Positive charged surface: 344.154	Negative charged surface: 324.151	Volume: 380.5
Hydrophobic surface: 534.384	Hydrophilic surface: 133.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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.