MMsINC Database Search


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MMsINC code: MMs02971990

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H18N2O3S/c1-12-3-7-15(8-4-12)23-10-9-18-17(20)14-6-5-13(2)16(11-14)19(21)22/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)=83.0077 kcal/mol

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

Topological Properties
Globularity: 0.00640656	Sterimol/B1: 2.41506	Sterimol/B2: 2.51088	Sterimol/B3: 2.70414
Sterimol/B4: 6.18043	Sterimol/L: 19.7325

Surface and Volume Properties
Accessible surface: 595.978	Positive charged surface: 306.231	Negative charged surface: 289.747	Volume: 310.875
Hydrophobic surface: 446.343	Hydrophilic surface: 149.635

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.