MMsINC Database Search


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MMsINC code: MMs02904175

Type: Neutral
Formula: C₁₈H₁₈N₄O₆S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC=C2C(OC(OC2=O)(C)C)=O)cc1

InChI:

InChI=1/C18H18N4O6S/c1-11-8-9-19-17(21-11)22-29(25,26)13-6-4-12(5-7-13)20-10-14-15(23)27-18(2,3)28-16(14)24/h4-10,20H,1-3H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8441 kcal/mol

Physical Properties
Molecular Weight: 418.43 g/mol	logS: -4.61889	SlogP: 1.71772	Reactive groups: 0

Topological Properties
Globularity: 0.0652709	Sterimol/B1: 2.41775	Sterimol/B2: 2.5199	Sterimol/B3: 5.58642
Sterimol/B4: 8.78214	Sterimol/L: 17.6283

Surface and Volume Properties
Accessible surface: 656.633	Positive charged surface: 357.903	Negative charged surface: 298.73	Volume: 355.25
Hydrophobic surface: 405.287	Hydrophilic surface: 251.346

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.