MMsINC Database Search


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MMsINC code: MMs01053211

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S

SMILES:

S(C(CC)C(=O)Nc1cc(OC)ccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H18N4O2S/c1-3-14(16(22)19-11-6-4-7-12(10-11)23-2)24-17-20-13-8-5-9-18-15(13)21-17/h4-10,14H,3H2,1-2H3,(H,19,22)(H,18,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4569 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -5.98243	SlogP: 3.4759	Reactive groups: 0

Topological Properties
Globularity: 0.11218	Sterimol/B1: 2.50866	Sterimol/B2: 2.57245	Sterimol/B3: 5.0885
Sterimol/B4: 11.3455	Sterimol/L: 13.8827

Surface and Volume Properties
Accessible surface: 606.525	Positive charged surface: 403.922	Negative charged surface: 202.603	Volume: 317.5
Hydrophobic surface: 456.163	Hydrophilic surface: 150.362

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.