MMsINC Database Search


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MMsINC code: MMs02563770

Type: Neutral
Formula: C₂₁H₃₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C21H30N2O2S/c1-3-5-16-23(17-6-4-2)20-12-14-21(15-13-20)26(24,25)22-18-19-10-8-7-9-11-19/h7-15,22H,3-6,16-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3945 kcal/mol

Physical Properties
Molecular Weight: 374.549 g/mol	logS: -5.00657	SlogP: 4.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0918726	Sterimol/B1: 2.1133	Sterimol/B2: 2.98935	Sterimol/B3: 6.10953
Sterimol/B4: 11.1322	Sterimol/L: 17.8828

Surface and Volume Properties
Accessible surface: 700.108	Positive charged surface: 444.053	Negative charged surface: 256.055	Volume: 383.875
Hydrophobic surface: 560.443	Hydrophilic surface: 139.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.