MMsINC Database Search


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MMsINC code: MMs00366080

Type: Ionized
Formula: C₁₉H₂₂N₄O₄S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+]2CCN(CC2)C(=O)c2ccccc2)c
c1

InChI:

InChI=1/C19H22N4O4S/c20-28(26,27)17-8-6-16(7-9-17)21-18(24)14-22-10-12-23(13-11-22)19(25)15-4-2-1-3-5-15/h1-9H,10-14H2,(H3,20,21,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.784 kcal/mol

Physical Properties
Molecular Weight: 402.475 g/mol	logS: -3.69479	SlogP: -0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0572278	Sterimol/B1: 2.42556	Sterimol/B2: 3.46347	Sterimol/B3: 4.12183
Sterimol/B4: 7.71528	Sterimol/L: 20.1094

Surface and Volume Properties
Accessible surface: 671.686	Positive charged surface: 386.456	Negative charged surface: 285.23	Volume: 367.75
Hydrophobic surface: 473.925	Hydrophilic surface: 197.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00366079
ASINEX-ZINC04725100