MMsINC Database Search


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MMsINC code: MMs01949844

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C(C)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H18N4OS/c1-11(2)12-5-7-13(8-6-12)19-15(22)10-23-17-20-14-4-3-9-18-16(14)21-17/h3-9,11H,10H2,1-2H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8671 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -6.90743	SlogP: 3.8121	Reactive groups: 0

Topological Properties
Globularity: 0.018394	Sterimol/B1: 2.49743	Sterimol/B2: 3.2861	Sterimol/B3: 4.23511
Sterimol/B4: 4.43344	Sterimol/L: 20.7157

Surface and Volume Properties
Accessible surface: 602.123	Positive charged surface: 381.134	Negative charged surface: 220.99	Volume: 311
Hydrophobic surface: 406.075	Hydrophilic surface: 196.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.