MMsINC Database Search


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MMsINC code: MMs00979639

Type: Neutral
Formula: C₂₁H₂₇NO₄S₂

SMILES:

s1cccc1CN(C(=O)COc1ccc(cc1)C(C)(C)C)C1CCS(=O)(=O)C1

InChI:

InChI=1/C21H27NO4S2/c1-21(2,3)16-6-8-18(9-7-16)26-14-20(23)22(13-19-5-4-11-27-19)17-10-12-28(24,25)15-17/h4-9,11,17H,10,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.61 kcal/mol

Physical Properties
Molecular Weight: 421.582 g/mol	logS: -5.55777	SlogP: 3.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0570649	Sterimol/B1: 2.18309	Sterimol/B2: 5.07111	Sterimol/B3: 5.95098
Sterimol/B4: 6.38354	Sterimol/L: 17.9676

Surface and Volume Properties
Accessible surface: 675.913	Positive charged surface: 376.402	Negative charged surface: 299.512	Volume: 392
Hydrophobic surface: 516.563	Hydrophilic surface: 159.35

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.