MMsINC Database Search


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MMsINC code: MMs01693196

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

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

InChI:

InChI=1/C19H21N3O4S/c1-21(13-14-3-9-17(27-2)10-4-14)18(23)11-12-20-19(24)15-5-7-16(8-6-15)22(25)26/h3-10H,11-13H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7626 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -5.05904	SlogP: 3.3616	Reactive groups: 0

Topological Properties
Globularity: 0.0729416	Sterimol/B1: 2.49556	Sterimol/B2: 2.64447	Sterimol/B3: 5.74553
Sterimol/B4: 7.1068	Sterimol/L: 21.1937

Surface and Volume Properties
Accessible surface: 671.184	Positive charged surface: 364.518	Negative charged surface: 306.665	Volume: 358.375
Hydrophobic surface: 473.854	Hydrophilic surface: 197.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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.