MMsINC Database Search


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MMsINC code: MMs00070859

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.832686 kcal/mol

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

Topological Properties
Globularity: 0.0534055	Sterimol/B1: 2.30358	Sterimol/B2: 2.73581	Sterimol/B3: 3.26279
Sterimol/B4: 9.88304	Sterimol/L: 14.8584

Surface and Volume Properties
Accessible surface: 535.589	Positive charged surface: 370.861	Negative charged surface: 164.728	Volume: 272.5
Hydrophobic surface: 230.251	Hydrophilic surface: 305.338

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.