MMsINC Database Search


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MMsINC code: MMs00490475

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S=C1NC(NN1c1ccccc1)(CC(=O)Nc1ccccc1)C

InChI:

InChI=1/C17H18N4OS/c1-17(12-15(22)18-13-8-4-2-5-9-13)19-16(23)21(20-17)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3,(H,18,22)(H,19,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4128 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -4.64649	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0884312	Sterimol/B1: 2.26372	Sterimol/B2: 3.03949	Sterimol/B3: 5.34913
Sterimol/B4: 9.30657	Sterimol/L: 14.7899

Surface and Volume Properties
Accessible surface: 566.237	Positive charged surface: 321.468	Negative charged surface: 244.769	Volume: 308.625
Hydrophobic surface: 429.642	Hydrophilic surface: 136.595

Pharmacophoric Properties
Hydrogen bond donors: 3	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.