MMsINC Database Search


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MMsINC code: MMs01629854

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)Cc2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H26N2O3S/c1-16-6-7-18(14-17(16)2)15-21(24)22-19-8-10-20(11-9-19)27(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9779 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.03189	SlogP: 3.65921	Reactive groups: 0

Topological Properties
Globularity: 0.0437471	Sterimol/B1: 2.97515	Sterimol/B2: 3.40193	Sterimol/B3: 4.93304
Sterimol/B4: 6.14265	Sterimol/L: 20.2596

Surface and Volume Properties
Accessible surface: 668.878	Positive charged surface: 432.557	Negative charged surface: 236.32	Volume: 371.25
Hydrophobic surface: 579.01	Hydrophilic surface: 89.868

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.