MMsINC Database Search


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MMsINC code: MMs02739219

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C=C\C(OC)=O)cc1

InChI:

InChI=1/C17H18N4O5S/c1-11-10-12(2)19-17(18-11)21-27(24,25)14-6-4-13(5-7-14)20-15(22)8-9-16(23)26-3/h4-10H,1-3H3,(H,20,22)(H,18,19,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7262 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -4.29418	SlogP: 1.56194	Reactive groups: 0

Topological Properties
Globularity: 0.0507028	Sterimol/B1: 2.27628	Sterimol/B2: 3.21682	Sterimol/B3: 5.36881
Sterimol/B4: 7.79042	Sterimol/L: 18.5025

Surface and Volume Properties
Accessible surface: 633.731	Positive charged surface: 375.916	Negative charged surface: 257.815	Volume: 341.25
Hydrophobic surface: 434.944	Hydrophilic surface: 198.787

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.