MMsINC Database Search


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MMsINC code: MMs00164439

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-17-7-9-20(10-8-17)27(25,26)23-15-12-19(13-16-23)21(24)22-14-11-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.477 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.08316	SlogP: 2.75459	Reactive groups: 0

Topological Properties
Globularity: 0.0715142	Sterimol/B1: 1.99782	Sterimol/B2: 3.45637	Sterimol/B3: 4.19753
Sterimol/B4: 9.37303	Sterimol/L: 17.4852

Surface and Volume Properties
Accessible surface: 671.135	Positive charged surface: 412.364	Negative charged surface: 258.77	Volume: 372.125
Hydrophobic surface: 575.666	Hydrophilic surface: 95.469

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.