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MMsINC code: MMs00795998

Type: Neutral
Formula: C₁₂H₁₆N₂O₂S

SMILES:

S=C(NCc1ccccc1)NC(CC)C(O)=O

InChI:

InChI=1/C12H16N2O2S/c1-2-10(11(15)16)14-12(17)13-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9977 kcal/mol

Physical Properties
Molecular Weight: 252.338 g/mol	logS: -3.11369	SlogP: 1.7803	Reactive groups: 1

Topological Properties
Globularity: 0.069292	Sterimol/B1: 2.39865	Sterimol/B2: 3.45551	Sterimol/B3: 4.06813
Sterimol/B4: 6.30142	Sterimol/L: 14.8774

Surface and Volume Properties
Accessible surface: 478.271	Positive charged surface: 288.203	Negative charged surface: 190.069	Volume: 240
Hydrophobic surface: 292.961	Hydrophilic surface: 185.31

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs00795999
CHEMBRIDGE-ZINC04833958