MMsINC Database Search


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MMsINC code: MMs00281665

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(CC(O)=O)c1c2cc(OC)ccc2nc(C)c1CCCC

InChI:

InChI=1/C17H21NO3S/c1-4-5-6-13-11(2)18-15-8-7-12(21-3)9-14(15)17(13)22-10-16(19)20/h7-9H,4-6,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.88 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -5.06056	SlogP: 4.07109	Reactive groups: 0

Topological Properties
Globularity: 0.108116	Sterimol/B1: 2.38488	Sterimol/B2: 4.40622	Sterimol/B3: 5.5516
Sterimol/B4: 7.798	Sterimol/L: 16.1916

Surface and Volume Properties
Accessible surface: 576.926	Positive charged surface: 384.326	Negative charged surface: 188.041	Volume: 309.75
Hydrophobic surface: 408.151	Hydrophilic surface: 168.775

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00281666
ASINEX-ZINC02944618