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MMsINC code: MMs01695595

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCC(N1CCCCCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H28N2O2S/c1-18-11-13-20(14-12-18)26(24,25)22-17-21(19-9-5-4-6-10-19)23-15-7-2-3-8-16-23/h4-6,9-14,21-22H,2-3,7-8,15-17H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3234 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.31849	SlogP: 3.98612	Reactive groups: 0

Topological Properties
Globularity: 0.134	Sterimol/B1: 3.1259	Sterimol/B2: 5.32083	Sterimol/B3: 5.65757
Sterimol/B4: 5.68211	Sterimol/L: 15.6095

Surface and Volume Properties
Accessible surface: 614.057	Positive charged surface: 384.891	Negative charged surface: 229.166	Volume: 369.625
Hydrophobic surface: 552.698	Hydrophilic surface: 61.359

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

MMs01695596
ENAMINE-ZINC06784419