MMsINC Database Search


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MMsINC code: MMs00214771

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C18H17N3O3S/c1-2-21-17(24)14-8-3-4-9-15(14)20-18(21)25-11-16(23)19-12-6-5-7-13(22)10-12/h3-10,22H,2,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8297 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -5.09499	SlogP: 3.2273	Reactive groups: 0

Topological Properties
Globularity: 0.0164908	Sterimol/B1: 2.1232	Sterimol/B2: 2.5473	Sterimol/B3: 3.44512
Sterimol/B4: 9.40971	Sterimol/L: 17.8108

Surface and Volume Properties
Accessible surface: 610.666	Positive charged surface: 369.349	Negative charged surface: 241.316	Volume: 322.375
Hydrophobic surface: 431.26	Hydrophilic surface: 179.406

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.