MMsINC Database Search


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MMsINC code: MMs02745818

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(Cc1occ(n1)C(=O)N(C(C)C)C(C)C)c1oc2c(n1)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.819 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -5.71465	SlogP: 4.94192	Reactive groups: 0

Topological Properties
Globularity: 0.0717019	Sterimol/B1: 2.48577	Sterimol/B2: 2.87664	Sterimol/B3: 5.25601
Sterimol/B4: 6.43283	Sterimol/L: 18.6801

Surface and Volume Properties
Accessible surface: 632.787	Positive charged surface: 369.496	Negative charged surface: 263.29	Volume: 353.375
Hydrophobic surface: 443.004	Hydrophilic surface: 189.783

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.