MMsINC Database Search


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MMsINC code: MMs02335619

Type: Neutral
Formula: C₁₃H₁₆N₂O₂S

SMILES:

S1CCNC1C(N1Cc2c(C1)cccc2)C(O)=O

InChI:

InChI=1/C13H16N2O2S/c16-13(17)11(12-14-5-6-18-12)15-7-9-3-1-2-4-10(9)8-15/h1-4,11-12,14H,5-8H2,(H,16,17)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4245 kcal/mol

Physical Properties
Molecular Weight: 264.349 g/mol	logS: -2.16296	SlogP: 1.6507	Reactive groups: 0

Topological Properties
Globularity: 0.108078	Sterimol/B1: 2.55798	Sterimol/B2: 4.31415	Sterimol/B3: 4.39872
Sterimol/B4: 4.40981	Sterimol/L: 13.4693

Surface and Volume Properties
Accessible surface: 470.308	Positive charged surface: 322.478	Negative charged surface: 147.83	Volume: 243.375
Hydrophobic surface: 334.34	Hydrophilic surface: 135.968

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.