MMsINC Database Search


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MMsINC code: MMs02058611

Type: Neutral
Formula: C₂₁H₂₁NO₄S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccccc1)CNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C21H21NO4S2/c1-2-26-17-12-10-16(11-13-17)21(23)22-15-20(19-9-6-14-27-19)28(24,25)18-7-4-3-5-8-18/h3-14,20H,2,15H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7431 kcal/mol

Physical Properties
Molecular Weight: 415.534 g/mol	logS: -5.4182	SlogP: 4.1873	Reactive groups: 0

Topological Properties
Globularity: 0.0333422	Sterimol/B1: 3.63409	Sterimol/B2: 4.16983	Sterimol/B3: 4.18976
Sterimol/B4: 6.90427	Sterimol/L: 18.1919

Surface and Volume Properties
Accessible surface: 665.184	Positive charged surface: 366.138	Negative charged surface: 299.046	Volume: 378.375
Hydrophobic surface: 558.673	Hydrophilic surface: 106.511

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.