MMsINC Database Search


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MMsINC code: MMs01345578

Type: Neutral
Formula: C₈H₁₁N₃O₂S

SMILES:

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

InChI:

InChI=1/C8H11N3O2S/c1-6-2-4-7(5-3-6)14(12,13)11-8(9)10/h2-5H,1H3,(H4,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.77635 kcal/mol

Physical Properties
Molecular Weight: 213.261 g/mol	logS: -2.43195	SlogP: -0.04288	Reactive groups: 0

Topological Properties
Globularity: 0.0923025	Sterimol/B1: 3.35431	Sterimol/B2: 3.61547	Sterimol/B3: 3.6219
Sterimol/B4: 3.8314	Sterimol/L: 13.0697

Surface and Volume Properties
Accessible surface: 408.92	Positive charged surface: 231.085	Negative charged surface: 177.836	Volume: 185.375
Hydrophobic surface: 217.98	Hydrophilic surface: 190.94

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.