MMsINC Database Search


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MMsINC code: MMs00931260

Type: Neutral
Formula: C₂₁H₂₅NO₄S

SMILES:

S1(=O)(=O)CC(N(C(=O)c2cc(OCCC)ccc2)Cc2ccccc2)CC1

InChI:

InChI=1/C21H25NO4S/c1-2-12-26-20-10-6-9-18(14-20)21(23)22(15-17-7-4-3-5-8-17)19-11-13-27(24,25)16-19/h3-10,14,19H,2,11-13,15-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=252.548 kcal/mol

Physical Properties
Molecular Weight: 387.5 g/mol	logS: -4.23406	SlogP: 3.5713	Reactive groups: 0

Topological Properties
Globularity: 0.135781	Sterimol/B1: 3.46211	Sterimol/B2: 5.40277	Sterimol/B3: 5.75069
Sterimol/B4: 6.79293	Sterimol/L: 15.4861

Surface and Volume Properties
Accessible surface: 617.292	Positive charged surface: 368.237	Negative charged surface: 249.055	Volume: 362.375
Hydrophobic surface: 484.261	Hydrophilic surface: 133.031

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.