MMsINC Database Search


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MMsINC code: MMs00863435

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-16-8-10-20(11-9-16)27(25,26)23-14-12-19(13-15-23)21(24)22-17(2)18-6-4-3-5-7-18/h3-11,17,19H,12-15H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7085 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.3489	SlogP: 3.36862	Reactive groups: 0

Topological Properties
Globularity: 0.140931	Sterimol/B1: 2.18835	Sterimol/B2: 3.44561	Sterimol/B3: 5.31133
Sterimol/B4: 9.08529	Sterimol/L: 15.6535

Surface and Volume Properties
Accessible surface: 655.2	Positive charged surface: 394.841	Negative charged surface: 260.359	Volume: 373
Hydrophobic surface: 551.913	Hydrophilic surface: 103.287

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.