MMsINC Database Search


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MMsINC code: MMs02586148

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)COc2ccc(cc2)C)CCc2ccccc2)CC1

InChI:

InChI=1/C21H25NO4S/c1-17-7-9-20(10-8-17)26-15-21(23)22(19-12-14-27(24,25)16-19)13-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6704 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.26691	SlogP: 2.63219	Reactive groups: 0

Topological Properties
Globularity: 0.0532716	Sterimol/B1: 3.36605	Sterimol/B2: 3.72403	Sterimol/B3: 6.1042
Sterimol/B4: 8.66345	Sterimol/L: 16.8226

Surface and Volume Properties
Accessible surface: 661.282	Positive charged surface: 364.716	Negative charged surface: 296.566	Volume: 369.375
Hydrophobic surface: 559.747	Hydrophilic surface: 101.535

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.