MMsINC Database Search


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MMsINC code: MMs01306681

Type: Tautomer
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C23H29N3O3S/c27-23(25-16-14-24(15-17-25)19-20-8-3-1-4-9-20)21-10-7-11-22(18-21)30(28,29)26-12-5-2-6-13-26/h1,3-4,7-11,18H,2,5-6,12-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6395 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -3.90736	SlogP: 3.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0574641	Sterimol/B1: 3.22955	Sterimol/B2: 3.50204	Sterimol/B3: 4.81722
Sterimol/B4: 8.23031	Sterimol/L: 19.5846

Surface and Volume Properties
Accessible surface: 702.667	Positive charged surface: 471.635	Negative charged surface: 231.032	Volume: 408.375
Hydrophobic surface: 610.688	Hydrophilic surface: 91.979

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

search links for this molecule:

Parent related molecule:

MMs01306680
ENAMINE-ZINC03208057