MMsINC Database Search


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MMsINC code: MMs01666621

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.769 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -4.6853	SlogP: 1.51302	Reactive groups: 0

Topological Properties
Globularity: 0.056419	Sterimol/B1: 3.55941	Sterimol/B2: 3.74733	Sterimol/B3: 4.44019
Sterimol/B4: 5.62945	Sterimol/L: 19.9492

Surface and Volume Properties
Accessible surface: 617.803	Positive charged surface: 340.003	Negative charged surface: 277.8	Volume: 349
Hydrophobic surface: 387.853	Hydrophilic surface: 229.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.