MMsINC Database Search


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MMsINC code: MMs00511724

Type: Neutral
Formula: C₁₇H₁₄N₄OS₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1[nH]c2c(n1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9443 kcal/mol

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

Topological Properties
Globularity: 0.00242004	Sterimol/B1: 2.3761	Sterimol/B2: 2.5122	Sterimol/B3: 4.11645
Sterimol/B4: 4.16782	Sterimol/L: 21.4009

Surface and Volume Properties
Accessible surface: 612.361	Positive charged surface: 335.453	Negative charged surface: 276.908	Volume: 317.125
Hydrophobic surface: 448.907	Hydrophilic surface: 163.454

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.