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CHEMDIV-ZINC06802818

MMsINC code: MMs01029915

Type: Ionized
Formula: C₂₃H₂₉N₄O₂S+

SMILES:

S1CC(=O)N(c2c1nc(cc2C)C)CC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H28N4O2S/c1-16-12-17(2)24-23-22(16)27(21(29)15-30-23)14-20(28)25-19-8-10-26(11-9-19)13-18-6-4-3-5-7-18/h3-7,12,19H,8-11,13-15H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3064 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.577 g/mol	logS: -4.54455	SlogP: 1.76724	Reactive groups: 0

Topological Properties
Globularity: 0.083788	Sterimol/B1: 2.35463	Sterimol/B2: 2.58367	Sterimol/B3: 6.51064
Sterimol/B4: 7.28057	Sterimol/L: 20.527

Surface and Volume Properties
Accessible surface: 706.25	Positive charged surface: 471.354	Negative charged surface: 234.896	Volume: 417
Hydrophobic surface: 570.239	Hydrophilic surface: 136.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs01029914
CHEMDIV-ZINC06802818