MMsINC Database Search


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MMsINC code: MMs00735942

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S

SMILES:

S=C(Nc1ncccc1C)Nc1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

InChI=1/C17H17N3O4S/c1-10-5-4-6-18-14(10)20-17(25)19-13-8-11(15(21)23-2)7-12(9-13)16(22)24-3/h4-9H,1-3H3,(H2,18,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.076 kcal/mol

Physical Properties
Molecular Weight: 359.406 g/mol	logS: -4.44574	SlogP: 2.77212	Reactive groups: 0

Topological Properties
Globularity: 0.0400221	Sterimol/B1: 2.51995	Sterimol/B2: 3.40508	Sterimol/B3: 4.60693
Sterimol/B4: 8.08022	Sterimol/L: 17.646

Surface and Volume Properties
Accessible surface: 623.253	Positive charged surface: 434.776	Negative charged surface: 188.477	Volume: 322
Hydrophobic surface: 461.819	Hydrophilic surface: 161.434

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.