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CHEMDIV-ZINC03042935

MMsINC code: MMs00907243

Type: Ionized
Formula: C₂₃H₃₀N₄O₂S+2

SMILES:

S1CC(=O)Nc2cc(ccc12)C(=O)NCCC[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H28N4O2S/c28-22-17-30-21-8-7-19(15-20(21)25-22)23(29)24-9-4-10-26-11-13-27(14-12-26)16-18-5-2-1-3-6-18/h1-3,5-8,15H,4,9-14,16-17H2,(H,24,29)(H,25,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.495 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.585 g/mol	logS: -4.76885	SlogP: 0.1007	Reactive groups: 0

Topological Properties
Globularity: 0.046445	Sterimol/B1: 2.45243	Sterimol/B2: 3.07939	Sterimol/B3: 4.6156
Sterimol/B4: 9.19416	Sterimol/L: 20.6574

Surface and Volume Properties
Accessible surface: 746.943	Positive charged surface: 517.794	Negative charged surface: 229.149	Volume: 422.375
Hydrophobic surface: 544.635	Hydrophilic surface: 202.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00907242
CHEMDIV-ZINC03042935