MMsINC Database Search


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MMsINC code: MMs01075103

Type: Neutral
Formula: C₈H₁₁N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NN)c1ccccc1

InChI:

InChI=1/C8H11N3O3S/c9-11-8(12)6-10-15(13,14)7-4-2-1-3-5-7/h1-5,10H,6,9H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4838 kcal/mol

Physical Properties
Molecular Weight: 229.26 g/mol	logS: -1.48135	SlogP: -1.0452	Reactive groups: 0

Topological Properties
Globularity: 0.114284	Sterimol/B1: 2.761	Sterimol/B2: 2.96129	Sterimol/B3: 4.71612
Sterimol/B4: 6.06393	Sterimol/L: 12.914

Surface and Volume Properties
Accessible surface: 419.092	Positive charged surface: 226.798	Negative charged surface: 192.294	Volume: 191
Hydrophobic surface: 198.554	Hydrophilic surface: 220.538

Pharmacophoric Properties
Hydrogen bond donors: 3	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.