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MMsINC code: MMs00804149

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(CCNC(=O)c1cc(C)c([N+](=O)[O-])cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O3S/c1-12-3-6-15(7-4-12)23-10-9-18-17(20)14-5-8-16(19(21)22)13(2)11-14/h3-8,11H,9-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1622 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.77137	SlogP: 3.73374	Reactive groups: 0

Topological Properties
Globularity: 0.00638661	Sterimol/B1: 2.4401	Sterimol/B2: 2.51503	Sterimol/B3: 3.36312
Sterimol/B4: 5.99481	Sterimol/L: 19.4614

Surface and Volume Properties
Accessible surface: 597.692	Positive charged surface: 309.538	Negative charged surface: 288.154	Volume: 308.125
Hydrophobic surface: 447.58	Hydrophilic surface: 150.112

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.