MMsINC Database Search


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MMsINC code: MMs01159718

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(CC(=O)N(CC)CC)C1=NC(C)=C(Cc2cc(OC)ccc2)C(=O)N1C

InChI:

InChI=1/C20H27N3O3S/c1-6-23(7-2)18(24)13-27-20-21-14(3)17(19(25)22(20)4)12-15-9-8-10-16(11-15)26-5/h8-11H,6-7,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2829 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -4.52495	SlogP: 2.94127	Reactive groups: 0

Topological Properties
Globularity: 0.0739355	Sterimol/B1: 3.20978	Sterimol/B2: 3.30556	Sterimol/B3: 4.97644
Sterimol/B4: 9.0219	Sterimol/L: 18.5274

Surface and Volume Properties
Accessible surface: 671.236	Positive charged surface: 476.498	Negative charged surface: 194.738	Volume: 381.25
Hydrophobic surface: 531.238	Hydrophilic surface: 139.998

Pharmacophoric Properties
Hydrogen bond donors: 0	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.