MMsINC Database Search


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MMsINC code: MMs00114371

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S1CCC(NC(=O)CCCc2ccccc2)C1=O

InChI:

InChI=1/C14H17NO2S/c16-13(15-12-9-10-18-14(12)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3887 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -3.71942	SlogP: 2.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0517672	Sterimol/B1: 2.20006	Sterimol/B2: 3.90392	Sterimol/B3: 3.95393
Sterimol/B4: 4.40522	Sterimol/L: 16.9362

Surface and Volume Properties
Accessible surface: 514.134	Positive charged surface: 309.493	Negative charged surface: 204.641	Volume: 253.5
Hydrophobic surface: 386.355	Hydrophilic surface: 127.779

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.