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MMsINC code: MMs03306407

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(=O)(=O)(N1CCN(CC1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H20N4O5S/c1-20-10-12-21(13-11-20)28(26,27)17-8-4-15(5-9-17)19-18(23)14-2-6-16(7-3-14)22(24)25/h2-9H,10-13H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.688 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -4.10539	SlogP: 1.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0741354	Sterimol/B1: 2.00601	Sterimol/B2: 3.30911	Sterimol/B3: 4.81128
Sterimol/B4: 8.03881	Sterimol/L: 18.5823

Surface and Volume Properties
Accessible surface: 631.12	Positive charged surface: 363.376	Negative charged surface: 267.744	Volume: 351.5
Hydrophobic surface: 450.079	Hydrophilic surface: 181.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03306408
PUBCHEM-ZINC05557904