MMsINC Database Search


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MMsINC code: MMs01803337

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N=C1Nc1cccnc1

InChI:

InChI=1/C17H15N3O3S/c1-2-23-14-8-11(5-6-13(14)21)9-15-16(22)20-17(24-15)19-12-4-3-7-18-10-12/h3-10,21H,2H2,1H3,(H,19,20,22)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.012 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.76679	SlogP: 3.2683	Reactive groups: 0

Topological Properties
Globularity: 0.00891941	Sterimol/B1: 2.43773	Sterimol/B2: 3.02014	Sterimol/B3: 3.12166
Sterimol/B4: 6.23479	Sterimol/L: 19.509

Surface and Volume Properties
Accessible surface: 595.886	Positive charged surface: 379.205	Negative charged surface: 216.681	Volume: 305
Hydrophobic surface: 388.252	Hydrophilic surface: 207.634

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.