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NCID-ZINC04962348

MMsINC code: MMs02419034

Type: Neutral
Formula: C₁₇H₂₂N₄O₈S

SMILES:

S(Cc1ccccc1[N+](=O)[O-])CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O

InChI:

InChI=1/C17H22N4O8S/c18-11(17(26)27)5-6-14(22)20-12(16(25)19-7-15(23)24)9-30-8-10-3-1-2-4-13(10)21(28)29/h1-4,11-12H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.057 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 442.449 g/mol	logS: -3.25242	SlogP: -0.0279	Reactive groups: 0

Topological Properties
Globularity: 0.0662663	Sterimol/B1: 2.40782	Sterimol/B2: 2.70802	Sterimol/B3: 4.71464
Sterimol/B4: 13.3465	Sterimol/L: 17.5448

Surface and Volume Properties
Accessible surface: 728.189	Positive charged surface: 420.849	Negative charged surface: 307.34	Volume: 375.5
Hydrophobic surface: 315.66	Hydrophilic surface: 412.529

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02419035
NCID-ZINC04962348