MMsINC Database Search


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MMsINC code: MMs02276322

Type: Neutral
Formula: C₁₀H₁₂N₄O₅S

SMILES:

S1(OCC(n2c3N(C)C(=O)N(C)C(=O)c3nc2)CO1)=O

InChI:

InChI=1/C10H12N4O5S/c1-12-8-7(9(15)13(2)10(12)16)11-5-14(8)6-3-18-20(17)19-4-6/h5-6H,3-4H2,1-2H3/t6-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.24 kcal/mol

Physical Properties
Molecular Weight: 300.295 g/mol	logS: -1.60694	SlogP: -0.213	Reactive groups: 0

Topological Properties
Globularity: 0.0727695	Sterimol/B1: 2.36519	Sterimol/B2: 3.56536	Sterimol/B3: 3.65443
Sterimol/B4: 6.46548	Sterimol/L: 14.2894

Surface and Volume Properties
Accessible surface: 447.026	Positive charged surface: 304.276	Negative charged surface: 142.751	Volume: 236.25
Hydrophobic surface: 254.528	Hydrophilic surface: 192.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.