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IFLAB-ZINC04305641

MMsINC code: MMs02038531

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H26N4O2S/c1-23(2)12-10-21-19(25)20(26)22-14-17(18-8-5-13-27-18)24-11-9-15-6-3-4-7-16(15)24/h3-8,13,17H,9-12,14H2,1-2H3,(H,21,25)(H,22,26)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9718 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -3.28937	SlogP: 0.32427	Reactive groups: 0

Topological Properties
Globularity: 0.12019	Sterimol/B1: 3.76461	Sterimol/B2: 4.92472	Sterimol/B3: 6.08111
Sterimol/B4: 7.7003	Sterimol/L: 16.5527

Surface and Volume Properties
Accessible surface: 677.957	Positive charged surface: 480.253	Negative charged surface: 197.704	Volume: 383.125
Hydrophobic surface: 540.478	Hydrophilic surface: 137.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02038530
IFLAB-ZINC04305641