MMsINC Database Search


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MMsINC code: MMs01018453

Type: Neutral
Formula: C₂₃H₃₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NC1CCCCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C23H30N2O3S/c1-16-13-17(2)22(18(3)14-16)29(27,28)24-15-19-9-11-20(12-10-19)23(26)25-21-7-5-4-6-8-21/h9-14,21,24H,4-8,15H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5817 kcal/mol

Physical Properties
Molecular Weight: 414.57 g/mol	logS: -5.40289	SlogP: 4.41926	Reactive groups: 0

Topological Properties
Globularity: 0.0552221	Sterimol/B1: 2.45078	Sterimol/B2: 4.67294	Sterimol/B3: 4.74018
Sterimol/B4: 6.95878	Sterimol/L: 21.7212

Surface and Volume Properties
Accessible surface: 707.037	Positive charged surface: 446.121	Negative charged surface: 260.916	Volume: 403.125
Hydrophobic surface: 605.505	Hydrophilic surface: 101.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.