MMsINC Database Search


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MMsINC code: MMs02233995

Type: Neutral
Formula: C₁₃H₂₀N₄O₅S₂

SMILES:

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

InChI:

InChI=1/C13H20N4O5S2/c1-23-12-7-11(14-4-15-12)17(5-16-7)13(24-2)10(22)9(21)8(20)6(19)3-18/h4-6,8-10,13,18-22H,3H2,1-2H3/t6-,8-,9-,10+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.767 kcal/mol

Physical Properties
Molecular Weight: 376.458 g/mol	logS: -2.55852	SlogP: -1.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0998482	Sterimol/B1: 2.35285	Sterimol/B2: 4.10469	Sterimol/B3: 4.76045
Sterimol/B4: 7.32176	Sterimol/L: 18.4121

Surface and Volume Properties
Accessible surface: 585.627	Positive charged surface: 400.064	Negative charged surface: 185.564	Volume: 318.875
Hydrophobic surface: 305.979	Hydrophilic surface: 279.648

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: no related molecules available.