MMsINC Database Search


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MMsINC code: MMs03134460

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(Cc1occ(n1)C(=O)N(CCC)CCC)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C19H23N3O3S/c1-4-8-22(9-5-2)18(23)15-11-24-17(20-15)12-26-19-21-14-10-13(3)6-7-16(14)25-19/h6-7,10-11H,4-5,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1339 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -5.77722	SlogP: 4.94512	Reactive groups: 0

Topological Properties
Globularity: 0.0393335	Sterimol/B1: 3.26326	Sterimol/B2: 3.53309	Sterimol/B3: 4.39876
Sterimol/B4: 6.51521	Sterimol/L: 20.8927

Surface and Volume Properties
Accessible surface: 657.12	Positive charged surface: 407.522	Negative charged surface: 249.598	Volume: 358.375
Hydrophobic surface: 491.008	Hydrophilic surface: 166.112

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.