MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02419990

Type: Neutral
Formula: C₁₀H₁₂N₄O₄S

SMILES:

S=C1NC(=O)c2n(cnc2N1)C1COC(CO)C1O

InChI:

InChI=1/C10H12N4O4S/c15-1-5-7(16)4(2-18-5)14-3-11-8-6(14)9(17)13-10(19)12-8/h3-5,7,15-16H,1-2H2,(H2,12,13,17,19)/t4-,5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8694 kcal/mol

Physical Properties
Molecular Weight: 284.296 g/mol	logS: -2.02167	SlogP: -1.2881	Reactive groups: 0

Topological Properties
Globularity: 0.0947498	Sterimol/B1: 2.4691	Sterimol/B2: 3.0519	Sterimol/B3: 4.00454
Sterimol/B4: 5.24914	Sterimol/L: 15.5065

Surface and Volume Properties
Accessible surface: 455.243	Positive charged surface: 290.333	Negative charged surface: 164.91	Volume: 231.5
Hydrophobic surface: 151.212	Hydrophilic surface: 304.031

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.