MMsINC Database Search


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MMsINC code: MMs03958503

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(CCNC(=O)Cc1ccccc1[N+](=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-13-6-8-15(9-7-13)23-11-10-18-17(20)12-14-4-2-3-5-16(14)19(21)22/h2-9H,10-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.96 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.67237	SlogP: 3.35419	Reactive groups: 0

Topological Properties
Globularity: 0.0410852	Sterimol/B1: 2.73153	Sterimol/B2: 3.89616	Sterimol/B3: 4.06086
Sterimol/B4: 4.64369	Sterimol/L: 19.9056

Surface and Volume Properties
Accessible surface: 595.839	Positive charged surface: 323.812	Negative charged surface: 272.027	Volume: 311.25
Hydrophobic surface: 459.53	Hydrophilic surface: 136.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.