MMsINC Database Search


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MMsINC code: MMs02058678

Type: Neutral
Formula: C₂₂H₂₃NO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO3S2/c1-15-6-10-19(11-7-15)28(25,26)21(20-5-4-12-27-20)14-23-22(24)18-9-8-16(2)17(3)13-18/h4-13,21H,14H2,1-3H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1811 kcal/mol

Physical Properties
Molecular Weight: 413.562 g/mol	logS: -6.46237	SlogP: 4.71386	Reactive groups: 0

Topological Properties
Globularity: 0.032984	Sterimol/B1: 2.24395	Sterimol/B2: 3.5344	Sterimol/B3: 4.23215
Sterimol/B4: 8.87799	Sterimol/L: 18.3944

Surface and Volume Properties
Accessible surface: 671.803	Positive charged surface: 361.839	Negative charged surface: 309.963	Volume: 384.75
Hydrophobic surface: 593.696	Hydrophilic surface: 78.107

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.