MMsINC Database Search


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MMsINC code: MMs00962972

Type: Neutral
Formula: C₂₂H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCN(CC)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C1CC1

InChI:

InChI=1/C22H27N3O3S/c1-2-24(19-6-4-3-5-7-19)15-13-23-29(27,28)20-10-11-21-18(16-20)12-14-25(21)22(26)17-8-9-17/h3-7,10-11,16-17,23H,2,8-9,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.795 kcal/mol

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -3.86065	SlogP: 2.79047	Reactive groups: 0

Topological Properties
Globularity: 0.0989912	Sterimol/B1: 4.03952	Sterimol/B2: 4.5575	Sterimol/B3: 6.21475
Sterimol/B4: 6.66005	Sterimol/L: 18.6001

Surface and Volume Properties
Accessible surface: 700.254	Positive charged surface: 431.746	Negative charged surface: 268.508	Volume: 397
Hydrophobic surface: 521.385	Hydrophilic surface: 178.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.