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CHEMDIV-ZINC04939052

MMsINC code: MMs00971688

Type: Ionized
Formula: C₂₁H₂₆N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC1[NH+](CCC1)CC)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C21H25N3O2S/c1-3-23-11-7-8-14(23)13-22-20(25)18-12-16-19(27-18)15-9-5-6-10-17(15)24(4-2)21(16)26/h5-6,9-10,12,14H,3-4,7-8,11,13H2,1-2H3,(H,22,25)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5823 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.524 g/mol	logS: -5.03166	SlogP: 2.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0423932	Sterimol/B1: 2.17498	Sterimol/B2: 3.2096	Sterimol/B3: 3.80229
Sterimol/B4: 8.14396	Sterimol/L: 17.6515

Surface and Volume Properties
Accessible surface: 640.259	Positive charged surface: 425.654	Negative charged surface: 214.605	Volume: 375.125
Hydrophobic surface: 522.855	Hydrophilic surface: 117.404

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

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:

MMs00971687
CHEMDIV-ZINC04939052