MMsINC Database Search


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MMsINC code: MMs02103377

Type: Neutral
Formula: C₇H₁₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.25699 kcal/mol

Physical Properties
Molecular Weight: 201.25 g/mol	logS: 0.26241	SlogP: 0.2999	Reactive groups: 0

Topological Properties
Globularity: 0.278343	Sterimol/B1: 2.30466	Sterimol/B2: 2.34112	Sterimol/B3: 4.88017
Sterimol/B4: 5.28725	Sterimol/L: 10.4901

Surface and Volume Properties
Accessible surface: 371.612	Positive charged surface: 278.281	Negative charged surface: 93.3308	Volume: 175.125
Hydrophobic surface: 274.354	Hydrophilic surface: 97.258

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.