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MMsINC code: MMs03078445

Type: Neutral
Formula: C₁₁H₁₇N₃O₅S

SMILES:

S=C1NC(=O)C(=CN1C1OC(CO)C(O)C1O)CNC

InChI:

InChI=1/C11H17N3O5S/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7+,8+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4865 kcal/mol

Physical Properties
Molecular Weight: 303.339 g/mol	logS: -1.12008	SlogP: -2.7546	Reactive groups: 0

Topological Properties
Globularity: 0.0793384	Sterimol/B1: 3.30157	Sterimol/B2: 3.47363	Sterimol/B3: 3.47661
Sterimol/B4: 7.91159	Sterimol/L: 13.0014

Surface and Volume Properties
Accessible surface: 503.448	Positive charged surface: 359.649	Negative charged surface: 143.799	Volume: 257.5
Hydrophobic surface: 226.647	Hydrophilic surface: 276.801

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03078446
PUBCHEM-ZINC03869315