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CHEMDIV-ZINC05036517

MMsINC code: MMs00982226

Type: Ionized
Formula: C₂₃H₃₂N₄OS+2

SMILES:

s1c2cc(n(c2cc1)CC)C(=O)NCCC[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H30N4OS/c1-2-27-20-9-16-29-22(20)17-21(27)23(28)24-10-6-11-25-12-14-26(15-13-25)18-19-7-4-3-5-8-19/h3-5,7-9,16-17H,2,6,10-15,18H2,1H3,(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3556 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.602 g/mol	logS: -3.68311	SlogP: 1.359	Reactive groups: 0

Topological Properties
Globularity: 0.0598447	Sterimol/B1: 2.09056	Sterimol/B2: 4.04171	Sterimol/B3: 6.9092
Sterimol/B4: 7.14426	Sterimol/L: 20.6649

Surface and Volume Properties
Accessible surface: 742.307	Positive charged surface: 505.95	Negative charged surface: 236.358	Volume: 424.375
Hydrophobic surface: 644.402	Hydrophilic surface: 97.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00982225
CHEMDIV-ZINC05036517