MMsINC Database Search


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MMsINC code: MMs02418006

Type: Neutral
Formula: C₁₀H₁₂N₄O₃S

SMILES:

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

InChI:

InChI=1/C10H12N4O3S/c1-4-6(15)7(16)10(17-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H3,(H,11,12,18)/t4-,6+,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4947 kcal/mol

Physical Properties
Molecular Weight: 268.297 g/mol	logS: -2.39776	SlogP: -0.253	Reactive groups: 0

Topological Properties
Globularity: 0.108638	Sterimol/B1: 2.43858	Sterimol/B2: 3.71739	Sterimol/B3: 4.55629
Sterimol/B4: 4.64431	Sterimol/L: 13.9923

Surface and Volume Properties
Accessible surface: 450.584	Positive charged surface: 293.114	Negative charged surface: 157.47	Volume: 225.125
Hydrophobic surface: 190.72	Hydrophilic surface: 259.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.