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IFLAB-ZINC04139428

MMsINC code: MMs02021731

Type: Ionized
Formula: C₂₀H₂₇N₄O₃S+

SMILES:

s1cccc1C(N1CC[NH+](CC1)CC)C(NC(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C20H26N4O3S/c1-3-22-10-12-23(13-11-22)19(18-5-4-14-28-18)15(2)21-20(25)16-6-8-17(9-7-16)24(26)27/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,21,25)/p+1/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -4.47046	SlogP: 1.8318	Reactive groups: 0

Topological Properties
Globularity: 0.0588271	Sterimol/B1: 3.33037	Sterimol/B2: 3.41627	Sterimol/B3: 4.20148
Sterimol/B4: 7.42811	Sterimol/L: 20.4436

Surface and Volume Properties
Accessible surface: 664.172	Positive charged surface: 392.822	Negative charged surface: 271.35	Volume: 388.375
Hydrophobic surface: 488.41	Hydrophilic surface: 175.762

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

MMs02021730
IFLAB-ZINC04139428