MMsINC Database Search


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MMsINC code: MMs01527380

Type: Neutral
Formula: C₁₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(N)c(N)cc1

InChI:

InChI=1/C10H17N3O2S/c1-3-13(4-2)16(14,15)8-5-6-9(11)10(12)7-8/h5-7H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.502 kcal/mol

Physical Properties
Molecular Weight: 243.331 g/mol	logS: -1.39462	SlogP: 0.8815	Reactive groups: 0

Topological Properties
Globularity: 0.113671	Sterimol/B1: 2.40994	Sterimol/B2: 2.55022	Sterimol/B3: 5.29689
Sterimol/B4: 6.32322	Sterimol/L: 12.5405

Surface and Volume Properties
Accessible surface: 436.231	Positive charged surface: 284.586	Negative charged surface: 151.645	Volume: 225
Hydrophobic surface: 234.099	Hydrophilic surface: 202.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.