MMsINC Database Search


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MMsINC code: MMs01725408

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

S1C(Cc2ccc(OCCN(C)c3ncccc3)cc2)C(=O)NC1=O

InChI:

InChI=1/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3057 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -4.00172	SlogP: 2.49087	Reactive groups: 0

Topological Properties
Globularity: 0.0495363	Sterimol/B1: 2.40685	Sterimol/B2: 2.44359	Sterimol/B3: 4.4206
Sterimol/B4: 7.5175	Sterimol/L: 16.6496

Surface and Volume Properties
Accessible surface: 601.343	Positive charged surface: 380.702	Negative charged surface: 220.641	Volume: 330.625
Hydrophobic surface: 421.307	Hydrophilic surface: 180.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.