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LOPAC-ZINC03995991

MMsINC code: MMs02126162

Type: Ionized
Formula: C₂₉H₄₅N₂O₃S-

SMILES:

S(C(C(=O)[O-])(C)C)c1ccc(cc1)CCN(CCCCC1CCCCC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7033 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 501.756 g/mol	logS: -8.76444	SlogP: 5.94457	Reactive groups: 0

Topological Properties
Globularity: 0.0429469	Sterimol/B1: 2.33165	Sterimol/B2: 3.55654	Sterimol/B3: 5.11194
Sterimol/B4: 12.937	Sterimol/L: 22.0155

Surface and Volume Properties
Accessible surface: 897.942	Positive charged surface: 645.421	Negative charged surface: 252.52	Volume: 526.25
Hydrophobic surface: 754.366	Hydrophilic surface: 143.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02126161
LOPAC-ZINC03995991