MMsINC Database Search


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MMsINC code: MMs00117601

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1CCC(NC(=O)c2ccc(N(C)C)cc2)C1=O

InChI:

InChI=1/C13H16N2O2S/c1-15(2)10-5-3-9(4-6-10)12(16)14-11-7-8-18-13(11)17/h3-6,11H,7-8H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4095 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -3.18822	SlogP: 1.5145	Reactive groups: 0

Topological Properties
Globularity: 0.0312917	Sterimol/B1: 3.09631	Sterimol/B2: 3.44232	Sterimol/B3: 3.92025
Sterimol/B4: 4.58833	Sterimol/L: 15.5205

Surface and Volume Properties
Accessible surface: 489.206	Positive charged surface: 320.495	Negative charged surface: 168.711	Volume: 250.5
Hydrophobic surface: 366.358	Hydrophilic surface: 122.848

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.