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MMsINC code: MMs01758248

Type: Neutral
Formula: C₁₇H₁₃N₅O₂S

SMILES:

s1c(ccc1C)-c1n[nH]c(c1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C17H13N5O2S/c1-9-6-7-14(25-9)12-8-13(20-19-12)16(23)22-21-15-10-4-2-3-5-11(10)18-17(15)24/h2-8H,1H3,(H,19,20)(H,22,23)(H,18,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1741 kcal/mol

Physical Properties
Molecular Weight: 351.39 g/mol	logS: -5.10796	SlogP: 2.53282	Reactive groups: 0

Topological Properties
Globularity: 0.00132509	Sterimol/B1: 2.19262	Sterimol/B2: 2.51219	Sterimol/B3: 3.15166
Sterimol/B4: 5.22308	Sterimol/L: 21.1129

Surface and Volume Properties
Accessible surface: 602.919	Positive charged surface: 315.931	Negative charged surface: 286.988	Volume: 309.125
Hydrophobic surface: 400.278	Hydrophilic surface: 202.641

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.