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ENAMINE-ZINC06881442

MMsINC code: MMs01709753

Type: Neutral
Formula: C₂₃H₃₂N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](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)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.137 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 430.593 g/mol	logS: -4.52164	SlogP: 1.51857	Reactive groups: 0

Topological Properties
Globularity: 0.0327567	Sterimol/B1: 2.19452	Sterimol/B2: 2.97413	Sterimol/B3: 4.66508
Sterimol/B4: 7.07147	Sterimol/L: 24.4473

Surface and Volume Properties
Accessible surface: 763.531	Positive charged surface: 516.176	Negative charged surface: 247.355	Volume: 431.75
Hydrophobic surface: 617.676	Hydrophilic surface: 145.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules

MMs01709754
ENAMINE-ZINC06881442