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MMsINC code: MMs01332090

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N)c1cc2nc(n(c2cc1)CCCC)COc1cc(cc(c1)C)C

InChI:

InChI=1/C20H25N3O3S/c1-4-5-8-23-19-7-6-17(27(21,24)25)12-18(19)22-20(23)13-26-16-10-14(2)9-15(3)11-16/h6-7,9-12H,4-5,8,13H2,1-3H3,(H2,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5253 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -5.56734	SlogP: 4.21244	Reactive groups: 0

Topological Properties
Globularity: 0.105642	Sterimol/B1: 2.38411	Sterimol/B2: 4.38262	Sterimol/B3: 4.76407
Sterimol/B4: 9.28815	Sterimol/L: 17.9645

Surface and Volume Properties
Accessible surface: 685.597	Positive charged surface: 417.769	Negative charged surface: 267.827	Volume: 367.625
Hydrophobic surface: 494.464	Hydrophilic surface: 191.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01332089
ENAMINE-ZINC03253456