MMsINC Database Search


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MMsINC code: MMs01692804

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S1CCC(NC(=O)c2cc(OCC)c(OCCC)cc2)c2c1cccc2

InChI:

InChI=1/C21H25NO3S/c1-3-12-25-18-10-9-15(14-19(18)24-4-2)21(23)22-17-11-13-26-20-8-6-5-7-16(17)20/h5-10,14,17H,3-4,11-13H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9905 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -5.62787	SlogP: 4.9365	Reactive groups: 0

Topological Properties
Globularity: 0.0978559	Sterimol/B1: 2.10804	Sterimol/B2: 4.39541	Sterimol/B3: 4.76161
Sterimol/B4: 10.0994	Sterimol/L: 17.8655

Surface and Volume Properties
Accessible surface: 676.911	Positive charged surface: 444.614	Negative charged surface: 232.297	Volume: 363.625
Hydrophobic surface: 552.971	Hydrophilic surface: 123.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.