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ENAMINE-ZINC06881442

MMsINC code: MMs01709754

Type: Tautomer
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)NC(C)c1ccc(cc1)CC)Cc1ccccc1

InChI:

InChI=1/C23H31N3O3S/c1-3-20-9-11-22(12-10-20)19(2)24-23(27)17-25-13-15-26(16-14-25)30(28,29)18-21-7-5-4-6-8-21/h4-12,19H,3,13-18H2,1-2H3,(H,24,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.555 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -4.54603	SlogP: 2.93567	Reactive groups: 0

Topological Properties
Globularity: 0.051196	Sterimol/B1: 2.15386	Sterimol/B2: 3.20774	Sterimol/B3: 4.56399
Sterimol/B4: 8.57528	Sterimol/L: 21.6935

Surface and Volume Properties
Accessible surface: 745.403	Positive charged surface: 490.709	Negative charged surface: 254.695	Volume: 419.75
Hydrophobic surface: 624.688	Hydrophilic surface: 120.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01709753
ENAMINE-ZINC06881442