MMsINC Database Search


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MMsINC code: MMs03786762

Type: Neutral
Formula: C₉H₁₁NO₂S

SMILES:

Sc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C9H11NO2S/c10-8(9(11)12)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5,10H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.513 kcal/mol

Physical Properties
Molecular Weight: 197.258 g/mol	logS: -2.12509	SlogP: 0.92967	Reactive groups: 0

Topological Properties
Globularity: 0.0698586	Sterimol/B1: 2.49294	Sterimol/B2: 2.55678	Sterimol/B3: 3.53927
Sterimol/B4: 4.76948	Sterimol/L: 13.0977

Surface and Volume Properties
Accessible surface: 394.002	Positive charged surface: 221.148	Negative charged surface: 172.854	Volume: 183.25
Hydrophobic surface: 202.383	Hydrophilic surface: 191.619

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