MMsINC Database Search


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MMsINC code: MMs03433555

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(NCCc1c2cc(O)ccc2[nH]c1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15N3O3S/c20-13-3-6-16-15(9-13)11(10-17-16)7-8-18-23-14-4-1-12(2-5-14)19(21)22/h1-6,9-10,17-18,20H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4967 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -4.65112	SlogP: 3.62107	Reactive groups: 0

Topological Properties
Globularity: 0.0436201	Sterimol/B1: 2.95443	Sterimol/B2: 4.31254	Sterimol/B3: 4.66108
Sterimol/B4: 5.6458	Sterimol/L: 18.645

Surface and Volume Properties
Accessible surface: 578.853	Positive charged surface: 292.192	Negative charged surface: 281.729	Volume: 294.875
Hydrophobic surface: 385.617	Hydrophilic surface: 193.236

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.