MMsINC Database Search


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MMsINC code: MMs01279538

Type: Neutral
Formula: C₂₁H₂₃NO₄S

SMILES:

S1(=O)(=O)c2c(ccc(c2)C(=O)NC(CCCCC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H23NO4S/c1-3-4-5-8-14(2)22-21(24)15-11-12-17-19(13-15)27(25,26)18-10-7-6-9-16(18)20(17)23/h6-7,9-14H,3-5,8H2,1-2H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8397 kcal/mol

Physical Properties
Molecular Weight: 385.484 g/mol	logS: -6.32472	SlogP: 3.7624	Reactive groups: 0

Topological Properties
Globularity: 0.0478722	Sterimol/B1: 2.33731	Sterimol/B2: 3.97665	Sterimol/B3: 4.16351
Sterimol/B4: 8.26865	Sterimol/L: 19.8015

Surface and Volume Properties
Accessible surface: 657.573	Positive charged surface: 375.561	Negative charged surface: 282.012	Volume: 359.5
Hydrophobic surface: 485.63	Hydrophilic surface: 171.943

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.