MMsINC Database Search


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MMsINC code: MMs01503871

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(=O)NC(CC)(C)C

InChI:

InChI=1/C21H26N2O3S/c1-5-15-23(18-12-8-7-9-13-18)27(25,26)19-14-10-11-17(16-19)20(24)22-21(3,4)6-2/h5,7-14,16H,1,6,15H2,2-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6474 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.94806	SlogP: 3.9863	Reactive groups: 0

Topological Properties
Globularity: 0.0719365	Sterimol/B1: 3.68211	Sterimol/B2: 5.02597	Sterimol/B3: 5.29836
Sterimol/B4: 5.97826	Sterimol/L: 18.4056

Surface and Volume Properties
Accessible surface: 657.979	Positive charged surface: 384.239	Negative charged surface: 273.74	Volume: 378.875
Hydrophobic surface: 488.082	Hydrophilic surface: 169.897

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.