MMsINC Database Search


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MMsINC code: MMs02406496

Type: Neutral
Formula: C₁₅H₂₀N₄O₄S

SMILES:

S(C1CCCC1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O

InChI:

InChI=1/C15H20N4O4S/c20-5-9-11(21)12(22)15(23-9)19-7-18-10-13(19)16-6-17-14(10)24-8-3-1-2-4-8/h6-9,11-12,15,20-22H,1-5H2/t9-,11+,12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.048 kcal/mol

Physical Properties
Molecular Weight: 352.415 g/mol	logS: -3.21912	SlogP: 0.568	Reactive groups: 0

Topological Properties
Globularity: 0.0437583	Sterimol/B1: 2.48801	Sterimol/B2: 2.76434	Sterimol/B3: 4.18759
Sterimol/B4: 6.41061	Sterimol/L: 17.0864

Surface and Volume Properties
Accessible surface: 569.199	Positive charged surface: 432.326	Negative charged surface: 136.873	Volume: 309.375
Hydrophobic surface: 332.539	Hydrophilic surface: 236.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.