MMsINC Database Search


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MMsINC code: MMs02013075

Type: Neutral
Formula: C₉H₁₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NN

InChI:

InChI=1/C9H13N3O3S/c1-12(2)16(14,15)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8413 kcal/mol

Physical Properties
Molecular Weight: 243.287 g/mol	logS: -1.53049	SlogP: -0.4596	Reactive groups: 0

Topological Properties
Globularity: 0.0695974	Sterimol/B1: 2.17623	Sterimol/B2: 2.6132	Sterimol/B3: 4.44798
Sterimol/B4: 5.58637	Sterimol/L: 13.4535

Surface and Volume Properties
Accessible surface: 434.441	Positive charged surface: 278.856	Negative charged surface: 155.585	Volume: 209.75
Hydrophobic surface: 250.135	Hydrophilic surface: 184.306

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.