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NIH-ZINC00251734

MMsINC code: MMs02520840

Type: Ionized
Formula: C₁₈H₃₃N₃OS+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)CC(C)C)C

InChI:

InChI=1/C18H31N3OS/c1-5-20-8-10-21(11-9-20)18(16-7-6-12-23-16)15(4)19-17(22)13-14(2)3/h6-7,12,14-15,18H,5,8-11,13H2,1-4H3,(H,19,22)/p+2/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1662 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.548 g/mol	logS: -3.12751	SlogP: 0.2388	Reactive groups: 0

Topological Properties
Globularity: 0.107055	Sterimol/B1: 2.72949	Sterimol/B2: 2.95157	Sterimol/B3: 5.47813
Sterimol/B4: 9.45161	Sterimol/L: 17.2663

Surface and Volume Properties
Accessible surface: 632.804	Positive charged surface: 467.137	Negative charged surface: 165.666	Volume: 366.75
Hydrophobic surface: 494.403	Hydrophilic surface: 138.401

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02520839
NIH-ZINC00251734