MMsINC Database Search


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MMsINC code: MMs00151178

Type: Neutral
Formula: C₁₇H₁₄N₄OS₂

SMILES:

s1c2c(nc1NC(=O)CSc1[nH]c3c(n1)cc(cc3)C)cccc2

InChI:

InChI=1/C17H14N4OS2/c1-10-6-7-11-13(8-10)20-16(18-11)23-9-15(22)21-17-19-12-4-2-3-5-14(12)24-17/h2-8H,9H2,1H3,(H,18,20)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3078 kcal/mol

Physical Properties
Molecular Weight: 354.458 g/mol	logS: -7.18492	SlogP: 4.21182	Reactive groups: 0

Topological Properties
Globularity: 0.00250009	Sterimol/B1: 2.3362	Sterimol/B2: 2.37846	Sterimol/B3: 2.51224
Sterimol/B4: 6.39409	Sterimol/L: 20.8114

Surface and Volume Properties
Accessible surface: 612.061	Positive charged surface: 339.957	Negative charged surface: 272.104	Volume: 314.875
Hydrophobic surface: 440.711	Hydrophilic surface: 171.35

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.