MMsINC Database Search


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MMsINC code: MMs03338854

Type: Neutral
Formula: C₈H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)N(C)C

InChI:

InChI=1/C8H13N3O2S/c1-7-4-5-9-8(6-7)10-14(12,13)11(2)3/h4-6H,1-3H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.4469 kcal/mol

Physical Properties
Molecular Weight: 215.277 g/mol	logS: -0.52277	SlogP: 0.60832	Reactive groups: 0

Topological Properties
Globularity: 0.107759	Sterimol/B1: 3.01652	Sterimol/B2: 3.21387	Sterimol/B3: 4.58871
Sterimol/B4: 4.78085	Sterimol/L: 12.2013

Surface and Volume Properties
Accessible surface: 406.003	Positive charged surface: 285.936	Negative charged surface: 120.067	Volume: 194.625
Hydrophobic surface: 315.255	Hydrophilic surface: 90.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.