MMsINC Database Search


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MMsINC code: MMs00242758

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1ccccc1

InChI:

InChI=1/C17H15N3OS/c21-17(19-12-15-7-4-10-22-15)13-8-9-16(18-11-13)20-14-5-2-1-3-6-14/h1-11H,12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7439 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.77902	SlogP: 4.0831	Reactive groups: 0

Topological Properties
Globularity: 0.0340102	Sterimol/B1: 2.48861	Sterimol/B2: 3.53568	Sterimol/B3: 3.63653
Sterimol/B4: 8.03993	Sterimol/L: 16.1776

Surface and Volume Properties
Accessible surface: 572.615	Positive charged surface: 315.181	Negative charged surface: 257.434	Volume: 293.875
Hydrophobic surface: 492.091	Hydrophilic surface: 80.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.