MMsINC Database Search


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MMsINC code: MMs01709758

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)N(C(C)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c1-19(2)25(21-11-7-4-8-12-21)22(26)17-23-13-15-24(16-14-23)29(27,28)18-20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.764 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -3.83407	SlogP: 2.842	Reactive groups: 0

Topological Properties
Globularity: 0.0690942	Sterimol/B1: 2.46038	Sterimol/B2: 4.24775	Sterimol/B3: 4.46289
Sterimol/B4: 7.56958	Sterimol/L: 20.3029

Surface and Volume Properties
Accessible surface: 685.331	Positive charged surface: 436.983	Negative charged surface: 248.348	Volume: 399.5
Hydrophobic surface: 580.191	Hydrophilic surface: 105.14

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:

MMs01709757
ENAMINE-ZINC06881444