MMsINC Database Search


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MMsINC code: MMs02453877

Type: Neutral
Formula: C₁₄H₂₂N₄O₅S₂

SMILES:

S(C)c1ncnc2n(cnc12)C(SCC)C(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C14H22N4O5S2/c1-3-25-14(11(23)10(22)9(21)7(20)4-19)18-6-17-8-12(18)15-5-16-13(8)24-2/h5-7,9-11,14,19-23H,3-4H2,1-2H3/t7-,9-,10-,11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.909 kcal/mol

Physical Properties
Molecular Weight: 390.485 g/mol	logS: -2.88573	SlogP: -0.6687	Reactive groups: 0

Topological Properties
Globularity: 0.106456	Sterimol/B1: 2.18329	Sterimol/B2: 4.09777	Sterimol/B3: 4.97077
Sterimol/B4: 8.54976	Sterimol/L: 18.4636

Surface and Volume Properties
Accessible surface: 620.523	Positive charged surface: 436.402	Negative charged surface: 184.121	Volume: 338.75
Hydrophobic surface: 319.42	Hydrophilic surface: 301.103

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02453878
NCID-ZINC05350816