MMsINC Database Search


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MMsINC code: MMs00897760

Type: Neutral
Formula: C₂₁H₃₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1ccccc1)N1CCC2(OCCO2)CC1

InChI:

InChI=1/C21H31N3O5S/c25-20(22-11-6-18-4-2-1-3-5-18)19-7-12-23(13-8-19)30(26,27)24-14-9-21(10-15-24)28-16-17-29-21/h1-5,19H,6-17H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6831 kcal/mol

Physical Properties
Molecular Weight: 437.561 g/mol	logS: -2.60071	SlogP: 1.14097	Reactive groups: 0

Topological Properties
Globularity: 0.0357957	Sterimol/B1: 3.79221	Sterimol/B2: 4.05995	Sterimol/B3: 4.31305
Sterimol/B4: 4.5531	Sterimol/L: 23.9436

Surface and Volume Properties
Accessible surface: 719.843	Positive charged surface: 520.599	Negative charged surface: 199.244	Volume: 409
Hydrophobic surface: 618.463	Hydrophilic surface: 101.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.