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CHEMDIV-ZINC04115468

MMsINC code: MMs00927514

Type: Ionized
Formula: C₂₂H₃₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCC[NH+](Cc1ccccc1)C(C)C)CCC

InChI:

InChI=1/C22H37N3O3S/c1-4-16-29(27,28)25-15-8-12-21(18-25)22(26)23-13-9-14-24(19(2)3)17-20-10-6-5-7-11-20/h5-7,10-11,19,21H,4,8-9,12-18H2,1-3H3,(H,23,26)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2902 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 424.63 g/mol	logS: -2.98258	SlogP: 1.7044	Reactive groups: 0

Topological Properties
Globularity: 0.0584815	Sterimol/B1: 3.18117	Sterimol/B2: 3.45562	Sterimol/B3: 5.08469
Sterimol/B4: 8.16251	Sterimol/L: 19.8658

Surface and Volume Properties
Accessible surface: 772.03	Positive charged surface: 533.758	Negative charged surface: 238.272	Volume: 434.625
Hydrophobic surface: 606.134	Hydrophilic surface: 165.896

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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Parent related molecule:

MMs00927513
CHEMDIV-ZINC04115468