MMsINC Database Search


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MMsINC code: MMs00976377

Type: Neutral
Formula: C₂₂H₂₆N₂O₄S

SMILES:

S(=O)(=O)(CCC(=O)N(Cc1ccccc1)CC)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26N2O4S/c1-3-23(16-18-7-5-4-6-8-18)22(26)12-14-29(27,28)20-9-10-21-19(15-20)11-13-24(21)17(2)25/h4-10,15H,3,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.663 kcal/mol

Physical Properties
Molecular Weight: 414.526 g/mol	logS: -3.85651	SlogP: 3.07447	Reactive groups: 0

Topological Properties
Globularity: 0.0474034	Sterimol/B1: 2.19203	Sterimol/B2: 3.76924	Sterimol/B3: 4.60026
Sterimol/B4: 9.05736	Sterimol/L: 19.7909

Surface and Volume Properties
Accessible surface: 697.262	Positive charged surface: 420.031	Negative charged surface: 277.231	Volume: 394
Hydrophobic surface: 555.295	Hydrophilic surface: 141.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.