MMsINC Database Search


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MMsINC code: MMs03124076

Type: Neutral
Formula: C₇H₁₁N₃O₂S

SMILES:

S(=O)(=O)(NC)c1cnccc1NC

InChI:

InChI=1/C7H11N3O2S/c1-8-6-3-4-10-5-7(6)13(11,12)9-2/h3-5,9H,1-2H3,(H,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4958 kcal/mol

Physical Properties
Molecular Weight: 201.25 g/mol	logS: 0.23882	SlogP: 0.0314	Reactive groups: 0

Topological Properties
Globularity: 0.147811	Sterimol/B1: 2.19058	Sterimol/B2: 3.33255	Sterimol/B3: 3.40424
Sterimol/B4: 7.30338	Sterimol/L: 9.95486

Surface and Volume Properties
Accessible surface: 361.135	Positive charged surface: 266.254	Negative charged surface: 94.8809	Volume: 171
Hydrophobic surface: 252.073	Hydrophilic surface: 109.062

Pharmacophoric Properties
Hydrogen bond donors: 2	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.