MMsINC Database Search


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MMsINC code: MMs02757945

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S=C(NC(=O)c1ccccc1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H18N4OS/c22-16(14-6-2-1-3-7-14)19-17(23)21-12-10-20(11-13-21)15-8-4-5-9-18-15/h1-9H,10-13H2,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.112 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.04916	SlogP: 1.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0343157	Sterimol/B1: 2.96625	Sterimol/B2: 3.00431	Sterimol/B3: 3.90982
Sterimol/B4: 7.15936	Sterimol/L: 18.0062

Surface and Volume Properties
Accessible surface: 569.733	Positive charged surface: 355.424	Negative charged surface: 214.309	Volume: 308.125
Hydrophobic surface: 460.437	Hydrophilic surface: 109.296

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.