MMsINC Database Search


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MMsINC code: MMs02487780

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S1(OC(=C(C)C(N(CC)CC)C1)c1ccccc1)(=O)=O

InChI:

InChI=1/C15H21NO3S/c1-4-16(5-2)14-11-20(17,18)19-15(12(14)3)13-9-7-6-8-10-13/h6-10,14H,4-5,11H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6112 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -2.89186	SlogP: 2.488	Reactive groups: 1

Topological Properties
Globularity: 0.211581	Sterimol/B1: 2.10519	Sterimol/B2: 2.7439	Sterimol/B3: 5.05319
Sterimol/B4: 7.9656	Sterimol/L: 13.8626

Surface and Volume Properties
Accessible surface: 503.582	Positive charged surface: 288.751	Negative charged surface: 214.831	Volume: 277.875
Hydrophobic surface: 373.773	Hydrophilic surface: 129.809

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02487781
NCID-ZINC05706960