MMsINC Database Search


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MMsINC code: MMs02943054

Type: Neutral
Formula: C₂₂H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCCC(C)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C22H30N2O3S/c1-16(2)12-13-23-22(25)20-9-7-19(8-10-20)15-24(28(5,26)27)21-11-6-17(3)18(4)14-21/h6-11,14,16H,12-13,15H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9659 kcal/mol

Physical Properties
Molecular Weight: 402.559 g/mol	logS: -5.71973	SlogP: 4.31194	Reactive groups: 0

Topological Properties
Globularity: 0.0562531	Sterimol/B1: 1.99004	Sterimol/B2: 3.32879	Sterimol/B3: 4.52234
Sterimol/B4: 9.51828	Sterimol/L: 18.3665

Surface and Volume Properties
Accessible surface: 713.727	Positive charged surface: 448.124	Negative charged surface: 265.604	Volume: 402.5
Hydrophobic surface: 575.917	Hydrophilic surface: 137.81

Pharmacophoric Properties
Hydrogen bond donors: 1	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.