MMsINC Database Search


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MMsINC code: MMs02375054

Type: Neutral
Formula: C₁₀H₁₅N₂O₅PS

SMILES:

S(=O)(=O)(NNC(P(OC)(O)=O)=C)c1ccc(cc1)C

InChI:

InChI=1/C10H15N2O5PS/c1-8-4-6-10(7-5-8)19(15,16)12-11-9(2)18(13,14)17-3/h4-7,11-12H,2H2,1,3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9289 kcal/mol

Physical Properties
Molecular Weight: 306.279 g/mol	logS: -1.97011	SlogP: 0.01072	Reactive groups: 1

Topological Properties
Globularity: 0.0635265	Sterimol/B1: 2.47157	Sterimol/B2: 3.34559	Sterimol/B3: 4.12283
Sterimol/B4: 7.28396	Sterimol/L: 15.7258

Surface and Volume Properties
Accessible surface: 522.749	Positive charged surface: 286.164	Negative charged surface: 236.585	Volume: 254.75
Hydrophobic surface: 320.855	Hydrophilic surface: 201.894

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.