MMsINC Database Search


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MMsINC code: MMs00072584

Type: Neutral
Formula: C₁₀H₁₃N₅O₃S

SMILES:

S(CC(=O)N)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C10H13N5O3S/c1-13-6-7(12-9(13)19-4-5(11)16)14(2)10(18)15(3)8(6)17/h4H2,1-3H3,(H2,11,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.1037 kcal/mol

Physical Properties
Molecular Weight: 283.312 g/mol	logS: -2.59003	SlogP: -0.0015	Reactive groups: 0

Topological Properties
Globularity: 0.0168274	Sterimol/B1: 1.969	Sterimol/B2: 2.38832	Sterimol/B3: 2.51457
Sterimol/B4: 8.18891	Sterimol/L: 15.0005

Surface and Volume Properties
Accessible surface: 479.337	Positive charged surface: 362.477	Negative charged surface: 116.86	Volume: 239.625
Hydrophobic surface: 248.749	Hydrophilic surface: 230.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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.