MMsINC Database Search


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MMsINC code: MMs03322630

Type: Neutral
Formula: C₇H₁₀N₆O₃S

SMILES:

S(N=Nc1nc[nH]c1C(=O)N)CC(N)C(O)=O

InChI:

InChI=1/C7H10N6O3S/c8-3(7(15)16)1-17-13-12-6-4(5(9)14)10-2-11-6/h2-3H,1,8H2,(H2,9,14)(H,10,11)(H,15,16)/b13-12+/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4054 kcal/mol

Physical Properties
Molecular Weight: 258.262 g/mol	logS: -1.56534	SlogP: -0.3476	Reactive groups: 0

Topological Properties
Globularity: 0.0272859	Sterimol/B1: 2.56052	Sterimol/B2: 2.73813	Sterimol/B3: 3.2604
Sterimol/B4: 6.22233	Sterimol/L: 15.1251

Surface and Volume Properties
Accessible surface: 454.773	Positive charged surface: 280.701	Negative charged surface: 174.072	Volume: 205.375
Hydrophobic surface: 171.65	Hydrophilic surface: 283.123

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.