MMsINC Database Search


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MMsINC code: MMs01421636

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C18H15N3OS/c1-11-6-7-15-16(8-11)21-18(20-15)23-10-17(22)13-9-19-14-5-3-2-4-12(13)14/h2-9,19H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5092 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -6.29079	SlogP: 4.32762	Reactive groups: 0

Topological Properties
Globularity: 0.00331421	Sterimol/B1: 2.31493	Sterimol/B2: 2.3847	Sterimol/B3: 2.51258
Sterimol/B4: 6.60433	Sterimol/L: 18.9503

Surface and Volume Properties
Accessible surface: 580.097	Positive charged surface: 314.863	Negative charged surface: 259.874	Volume: 303
Hydrophobic surface: 416.596	Hydrophilic surface: 163.501

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