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MMsINC code: MMs01664442

Type: Neutral
Formula: C₁₈H₂₃N₄O₃S+

SMILES:

s1cccc1CNC(=O)C[NH+](CC(=O)Nc1ccc(cc1)C(=O)N)CC

InChI:

InChI=1/C18H22N4O3S/c1-2-22(11-16(23)20-10-15-4-3-9-26-15)12-17(24)21-14-7-5-13(6-8-14)18(19)25/h3-9H,2,10-12H2,1H3,(H2,19,25)(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7021 kcal/mol

Physical Properties
Molecular Weight: 375.473 g/mol	logS: -3.78694	SlogP: 0.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0676639	Sterimol/B1: 2.54157	Sterimol/B2: 3.10946	Sterimol/B3: 4.76361
Sterimol/B4: 9.71884	Sterimol/L: 20.3369

Surface and Volume Properties
Accessible surface: 681.821	Positive charged surface: 414.837	Negative charged surface: 266.984	Volume: 358.875
Hydrophobic surface: 462.352	Hydrophilic surface: 219.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Ions/Tautomers related molecules

MMs01664443
ENAMINE-ZINC06507530