MMsINC Database Search


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MMsINC code: MMs03179885

Type: Neutral
Formula: C₂₁H₂₅NO₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(=O)NC1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C21H25NO3S/c23-21(22-20-9-5-2-6-10-20)19-13-11-18(12-14-19)16-26(24,25)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8388 kcal/mol

Physical Properties
Molecular Weight: 371.501 g/mol	logS: -4.85478	SlogP: 4.3969	Reactive groups: 0

Topological Properties
Globularity: 0.038025	Sterimol/B1: 2.86392	Sterimol/B2: 2.93913	Sterimol/B3: 4.75113
Sterimol/B4: 5.97892	Sterimol/L: 20.8485

Surface and Volume Properties
Accessible surface: 657.933	Positive charged surface: 413.786	Negative charged surface: 244.147	Volume: 360.125
Hydrophobic surface: 578.049	Hydrophilic surface: 79.884

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.