MMsINC Database Search


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MMsINC code: MMs00522949

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

s1c2c(OC(N)=C(C#N)C2c2cccnc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C17H15N3O3S/c1-3-22-17(21)12-9(2)24-15-13(10-5-4-6-20-8-10)11(7-18)16(19)23-14(12)15/h4-6,8,13H,3,19H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.145 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.85831	SlogP: 2.8464	Reactive groups: 0

Topological Properties
Globularity: 0.087703	Sterimol/B1: 3.30781	Sterimol/B2: 4.14465	Sterimol/B3: 4.58547
Sterimol/B4: 6.53675	Sterimol/L: 15.9927

Surface and Volume Properties
Accessible surface: 582.066	Positive charged surface: 349.543	Negative charged surface: 232.524	Volume: 308.625
Hydrophobic surface: 390.305	Hydrophilic surface: 191.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.