MMsINC Database Search


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MMsINC code: MMs02005774

Type: Neutral
Formula: C₉H₁₂N₂O₂S

SMILES:

S1(=O)(=O)CC(Nc2ncccc2)CC1

InChI:

InChI=1/C9H12N2O2S/c12-14(13)6-4-8(7-14)11-9-3-1-2-5-10-9/h1-3,5,8H,4,6-7H2,(H,10,11)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6798 kcal/mol

Physical Properties
Molecular Weight: 212.273 g/mol	logS: -0.69624	SlogP: 0.6806	Reactive groups: 0

Topological Properties
Globularity: 0.0915891	Sterimol/B1: 2.64214	Sterimol/B2: 2.96227	Sterimol/B3: 3.95472
Sterimol/B4: 4.59218	Sterimol/L: 12.3077

Surface and Volume Properties
Accessible surface: 396.743	Positive charged surface: 236.618	Negative charged surface: 160.125	Volume: 187.5
Hydrophobic surface: 279.408	Hydrophilic surface: 117.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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.