MMsINC Database Search


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MMsINC code: MMs01451665

Type: Neutral
Formula: C₁₄H₁₉NO₃S

SMILES:

S(CCC(NC(=O)c1ccc(cc1)C)C(OC)=O)C

InChI:

InChI=1/C14H19NO3S/c1-10-4-6-11(7-5-10)13(16)15-12(8-9-19-3)14(17)18-2/h4-7,12H,8-9H2,1-3H3,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3581 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -3.60675	SlogP: 2.01952	Reactive groups: 0

Topological Properties
Globularity: 0.0799063	Sterimol/B1: 2.90423	Sterimol/B2: 4.24593	Sterimol/B3: 6.4139
Sterimol/B4: 6.46863	Sterimol/L: 14.3794

Surface and Volume Properties
Accessible surface: 556.952	Positive charged surface: 347.781	Negative charged surface: 209.171	Volume: 276.375
Hydrophobic surface: 455.552	Hydrophilic surface: 101.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.