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MMsINC code: MMs00889765

Type: Ionized
Formula: C₂₀H₂₇N₄O₂S+

SMILES:

s1cccc1C(=O)NCC(=O)NCCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H26N4O2S/c25-19(15-22-20(26)18-7-4-14-27-18)21-8-9-23-10-12-24(13-11-23)16-17-5-2-1-3-6-17/h1-7,14H,8-13,15-16H2,(H,21,25)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8112 kcal/mol

Physical Properties
Molecular Weight: 387.528 g/mol	logS: -3.19838	SlogP: 0.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0432206	Sterimol/B1: 2.68865	Sterimol/B2: 3.43975	Sterimol/B3: 4.21457
Sterimol/B4: 8.08116	Sterimol/L: 20.0729

Surface and Volume Properties
Accessible surface: 705.945	Positive charged surface: 467.024	Negative charged surface: 238.92	Volume: 383.75
Hydrophobic surface: 584.377	Hydrophilic surface: 121.568

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00889764
CHEMDIV-ZINC02913074