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MMsINC code: MMs02877776

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

S1CC(NC1c1ncccc1)C(O)=O

InChI:

InChI=1/C9H10N2O2S/c12-9(13)7-5-14-8(11-7)6-3-1-2-4-10-6/h1-4,7-8,11H,5H2,(H,12,13)/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9618 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -1.03745	SlogP: 0.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0594607	Sterimol/B1: 2.62925	Sterimol/B2: 3.42684	Sterimol/B3: 3.66432
Sterimol/B4: 4.80866	Sterimol/L: 12.8933

Surface and Volume Properties
Accessible surface: 398.533	Positive charged surface: 250.004	Negative charged surface: 148.529	Volume: 185.25
Hydrophobic surface: 242.733	Hydrophilic surface: 155.8

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

MMs02877777
PUBCHEM-ZINC02159979