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CHEMDIV-ZINC04960034

MMsINC code: MMs00973877

Type: Ionized
Formula: C₂₁H₃₉N₅O₂S+2

SMILES:

s1cccc1C(N1CC[NH+](CC1)CC)C(NC(=O)C(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C21H37N5O2S/c1-5-24(6-2)11-10-22-20(27)21(28)23-17(4)19(18-9-8-16-29-18)26-14-12-25(7-3)13-15-26/h8-9,16-17,19H,5-7,10-15H2,1-4H3,(H,22,27)(H,23,28)/p+2/t17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1558 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.642 g/mol	logS: -2.61282	SlogP: -1.3493	Reactive groups: 0

Topological Properties
Globularity: 0.0581761	Sterimol/B1: 2.44553	Sterimol/B2: 4.14501	Sterimol/B3: 4.71324
Sterimol/B4: 8.47516	Sterimol/L: 22.3262

Surface and Volume Properties
Accessible surface: 779.298	Positive charged surface: 577.476	Negative charged surface: 201.822	Volume: 446.625
Hydrophobic surface: 579.084	Hydrophilic surface: 200.214

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

MMs00973876
CHEMDIV-ZINC04960034