MMsINC Database Search


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MMsINC code: MMs02009120

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H18N4O4S/c1-13-3-5-14(6-4-13)19(24)22-15-7-9-16(10-8-15)28(25,26)23-17-11-18(27-2)21-12-20-17/h3-12H,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.235 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -5.06639	SlogP: 2.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0365176	Sterimol/B1: 3.08601	Sterimol/B2: 3.68498	Sterimol/B3: 3.88064
Sterimol/B4: 7.67711	Sterimol/L: 19.528

Surface and Volume Properties
Accessible surface: 652.843	Positive charged surface: 395.407	Negative charged surface: 257.436	Volume: 352
Hydrophobic surface: 473.509	Hydrophilic surface: 179.334

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.