MMsINC Database Search


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MMsINC code: MMs00235161

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OC)c1ccc(S(=O)(=O)NC2CC2)cc1

InChI:

InChI=1/C20H25N3O5S2/c1-28-20-5-3-2-4-19(20)22-12-14-23(15-13-22)30(26,27)18-10-8-17(9-11-18)29(24,25)21-16-6-7-16/h2-5,8-11,16,21H,6-7,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.771 kcal/mol

Physical Properties
Molecular Weight: 451.568 g/mol	logS: -3.60977	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0482561	Sterimol/B1: 2.41282	Sterimol/B2: 3.16476	Sterimol/B3: 4.3291
Sterimol/B4: 7.55436	Sterimol/L: 21.1168

Surface and Volume Properties
Accessible surface: 711.437	Positive charged surface: 442.657	Negative charged surface: 268.78	Volume: 398.625
Hydrophobic surface: 518.431	Hydrophilic surface: 193.006

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.