MMsINC Database Search


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MMsINC code: MMs02593675

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

S1\C(=C\c2cccnc2)\C(=O)N=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C17H15N3OS/c1-2-12-5-7-14(8-6-12)19-17-20-16(21)15(22-17)10-13-4-3-9-18-11-13/h3-11H,2H2,1H3,(H,19,20,21)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8276 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -4.74029	SlogP: 3.72637	Reactive groups: 0

Topological Properties
Globularity: 0.0240329	Sterimol/B1: 2.36224	Sterimol/B2: 4.00374	Sterimol/B3: 4.07658
Sterimol/B4: 4.67391	Sterimol/L: 18.7465

Surface and Volume Properties
Accessible surface: 554.456	Positive charged surface: 336.171	Negative charged surface: 218.285	Volume: 291.5
Hydrophobic surface: 405.145	Hydrophilic surface: 149.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.