MMsINC Database Search


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MMsINC code: MMs03247089

Type: Neutral
Formula: C₁₂H₁₈N₄O₄S

SMILES:

S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1CCOC

InChI:

InChI=1/C12H18N4O4S/c1-7(17)6-21-12-13-9-8(16(12)4-5-20-3)10(18)14-11(19)15(9)2/h7,17H,4-6H2,1-3H3,(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)=-11.1243 kcal/mol

Physical Properties
Molecular Weight: 314.366 g/mol	logS: -2.68477	SlogP: 0.5684	Reactive groups: 0

Topological Properties
Globularity: 0.064067	Sterimol/B1: 2.76948	Sterimol/B2: 3.31774	Sterimol/B3: 6.40704
Sterimol/B4: 6.82847	Sterimol/L: 13.562

Surface and Volume Properties
Accessible surface: 548.805	Positive charged surface: 416.764	Negative charged surface: 132.04	Volume: 279
Hydrophobic surface: 316.45	Hydrophilic surface: 232.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.