MMsINC Database Search


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MMsINC code: MMs00119118

Type: Neutral
Formula: C₁₂H₁₆N₄O₃S

SMILES:

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

InChI:

InChI=1/C12H16N4O3S/c1-4-5-16-8-9(13-12(16)20-6-7(2)17)15(3)11(19)14-10(8)18/h4,7,17H,1,5-6H2,2-3H3,(H,14,18,19)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.3183 kcal/mol

Physical Properties
Molecular Weight: 296.351 g/mol	logS: -3.03836	SlogP: 1.108	Reactive groups: 0

Topological Properties
Globularity: 0.0502057	Sterimol/B1: 2.85676	Sterimol/B2: 3.16169	Sterimol/B3: 5.01771
Sterimol/B4: 6.68025	Sterimol/L: 14.0511

Surface and Volume Properties
Accessible surface: 514.426	Positive charged surface: 352.601	Negative charged surface: 161.825	Volume: 265.375
Hydrophobic surface: 243.496	Hydrophilic surface: 270.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.