MMsINC Database Search


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MMsINC code: MMs02415740

Type: Neutral
Formula: C₁₁H₁₄N₄O₄S

SMILES:

S=C1N=CNc2n(cnc12)C1OC(CCO)C(O)C1O

InChI:

InChI=1/C11H14N4O4S/c16-2-1-5-7(17)8(18)11(19-5)15-4-14-6-9(15)12-3-13-10(6)20/h3-5,7-8,11,16-18H,1-2H2,(H,12,13,20)/t5-,7+,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0901 kcal/mol

Physical Properties
Molecular Weight: 298.323 g/mol	logS: -2.06978	SlogP: -0.8905	Reactive groups: 0

Topological Properties
Globularity: 0.106011	Sterimol/B1: 2.155	Sterimol/B2: 4.30915	Sterimol/B3: 4.74868
Sterimol/B4: 5.25556	Sterimol/L: 14.98

Surface and Volume Properties
Accessible surface: 494.667	Positive charged surface: 334.858	Negative charged surface: 159.809	Volume: 251
Hydrophobic surface: 201.686	Hydrophilic surface: 292.981

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02415741
NCID-ZINC04915662