MMsINC Database Search


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MMsINC code: MMs01147357

Type: Neutral
Formula: C₁₅H₂₅NO₃S

SMILES:

S1CC(N(C(=O)C(C)(C)C)C1C1CCCCC1)C(O)=O

InChI:

InChI=1/C15H25NO3S/c1-15(2,3)14(19)16-11(13(17)18)9-20-12(16)10-7-5-4-6-8-10/h10-12H,4-9H2,1-3H3,(H,17,18)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.151 kcal/mol

Physical Properties
Molecular Weight: 299.435 g/mol	logS: -3.46145	SlogP: 2.9675	Reactive groups: 0

Topological Properties
Globularity: 0.145725	Sterimol/B1: 1.99393	Sterimol/B2: 2.65939	Sterimol/B3: 3.94986
Sterimol/B4: 7.84031	Sterimol/L: 12.8175

Surface and Volume Properties
Accessible surface: 482.064	Positive charged surface: 333.874	Negative charged surface: 148.19	Volume: 284.75
Hydrophobic surface: 333.117	Hydrophilic surface: 148.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01147358
COMGENEX-ZINC04571908