MMsINC Database Search


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MMsINC code: MMs02017775

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(Cc1ccc([N+](=O)[O-])cc1)C1=NCCN1C(=O)c1ccccc1OC

InChI:

InChI=1/C18H17N3O4S/c1-25-16-5-3-2-4-15(16)17(22)20-11-10-19-18(20)26-12-13-6-8-14(9-7-13)21(23)24/h2-9H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.862 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -5.71229	SlogP: 3.615	Reactive groups: 0

Topological Properties
Globularity: 0.0552953	Sterimol/B1: 2.19932	Sterimol/B2: 2.88205	Sterimol/B3: 4.42346
Sterimol/B4: 9.31753	Sterimol/L: 18.4903

Surface and Volume Properties
Accessible surface: 621.114	Positive charged surface: 369.921	Negative charged surface: 251.193	Volume: 329.5
Hydrophobic surface: 466.341	Hydrophilic surface: 154.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.