MMsINC Database Search


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MMsINC code: MMs01037932

Type: Neutral
Formula: C₂₁H₂₇NO₄S₂

SMILES:

s1ccc(C)c1CN(C(=O)COc1ccc(cc1)C(C)C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C21H27NO4S2/c1-15(2)17-4-6-19(7-5-17)26-13-21(23)22(12-20-16(3)8-10-27-20)18-9-11-28(24,25)14-18/h4-8,10,15,18H,9,11-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.047 kcal/mol

Physical Properties
Molecular Weight: 421.582 g/mol	logS: -5.20302	SlogP: 4.04102	Reactive groups: 0

Topological Properties
Globularity: 0.0889949	Sterimol/B1: 2.45981	Sterimol/B2: 2.92352	Sterimol/B3: 5.5061
Sterimol/B4: 9.90823	Sterimol/L: 16.7188

Surface and Volume Properties
Accessible surface: 676.222	Positive charged surface: 381.985	Negative charged surface: 294.237	Volume: 390.625
Hydrophobic surface: 528.807	Hydrophilic surface: 147.415

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.