MMsINC Database Search


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MMsINC code: MMs03190469

Type: Ionized
Formula: C₁₈H₁₉N₄O₅S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCCCC3)c
c2)cc1

InChI:

InChI=1/C18H20N4O5S/c19-28(26,27)15-7-5-14(6-8-15)20-18(23)13-4-9-16(17(12-13)22(24)25)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H3,19,20,23,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5043 kcal/mol

Physical Properties
Molecular Weight: 403.439 g/mol	logS: -5.07766	SlogP: 2.809	Reactive groups: 0

Topological Properties
Globularity: 0.0357553	Sterimol/B1: 2.96921	Sterimol/B2: 3.65667	Sterimol/B3: 4.03305
Sterimol/B4: 4.81747	Sterimol/L: 20.1908

Surface and Volume Properties
Accessible surface: 629.39	Positive charged surface: 325.506	Negative charged surface: 303.884	Volume: 351.25
Hydrophobic surface: 414.424	Hydrophilic surface: 214.966

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

MMs03190468
PUBCHEM-ZINC05028008