MMsINC Database Search


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MMsINC code: MMs01694849

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

s1cccc1CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H13N3OS/c18-13(8-7-10-4-3-9-19-10)17-14-15-11-5-1-2-6-12(11)16-14/h1-6,9H,7-8H2,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8559 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.12637	SlogP: 3.19567	Reactive groups: 0

Topological Properties
Globularity: 0.0223767	Sterimol/B1: 2.95677	Sterimol/B2: 3.33295	Sterimol/B3: 3.87421
Sterimol/B4: 4.83225	Sterimol/L: 17.9152

Surface and Volume Properties
Accessible surface: 512.919	Positive charged surface: 280.889	Negative charged surface: 232.03	Volume: 251.5
Hydrophobic surface: 409.411	Hydrophilic surface: 103.508

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.