MMsINC Database Search


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MMsINC code: MMs00070857

Type: Neutral
Formula: C₁₂H₁₆N₄O₄S

SMILES:

S(CC(O)CO)c1nc2N(C)C(=O)NC(=O)c2n1CC=C

InChI:

InChI=1/C12H16N4O4S/c1-3-4-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-7(18)5-17/h3,7,17-18H,1,4-6H2,2H3,(H,14,19,20)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.11589 kcal/mol

Physical Properties
Molecular Weight: 312.35 g/mol	logS: -2.50861	SlogP: 0.0804	Reactive groups: 0

Topological Properties
Globularity: 0.0580195	Sterimol/B1: 2.30083	Sterimol/B2: 2.93495	Sterimol/B3: 3.71006
Sterimol/B4: 9.88184	Sterimol/L: 14.8411

Surface and Volume Properties
Accessible surface: 537.062	Positive charged surface: 371.22	Negative charged surface: 165.842	Volume: 271.75
Hydrophobic surface: 232.467	Hydrophilic surface: 304.595

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.