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CHEMDIV-ZINC04939107

MMsINC code: MMs00971726

Type: Ionized
Formula: C₂₃H₃₂N₄O₂S+2

SMILES:

s1c-2c(cc1C(=O)NCCC[NH+]1CC[NH+](CC1)CC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C23H30N4O2S/c1-3-25-12-14-26(15-13-25)11-7-10-24-22(28)20-16-18-21(30-20)17-8-5-6-9-19(17)27(4-2)23(18)29/h5-6,8-9,16H,3-4,7,10-15H2,1-2H3,(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.544 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.601 g/mol	logS: -4.70339	SlogP: 0.3184	Reactive groups: 0

Topological Properties
Globularity: 0.0361155	Sterimol/B1: 2.53512	Sterimol/B2: 3.01786	Sterimol/B3: 4.8052
Sterimol/B4: 7.39775	Sterimol/L: 21.3922

Surface and Volume Properties
Accessible surface: 747.709	Positive charged surface: 533.19	Negative charged surface: 214.52	Volume: 430.625
Hydrophobic surface: 575.936	Hydrophilic surface: 171.773

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

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Parent related molecule:

MMs00971725
CHEMDIV-ZINC04939107