MMsINC Database Search


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MMsINC code: MMs00790840

Type: Neutral
Formula: C₁₅H₁₄N₄OS

SMILES:

S(CC(=O)NCc1ccccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C15H14N4OS/c20-13(17-9-11-5-2-1-3-6-11)10-21-15-18-12-7-4-8-16-14(12)19-15/h1-8H,9-10H2,(H,17,20)(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7724 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -5.34711	SlogP: 2.6328	Reactive groups: 0

Topological Properties
Globularity: 0.0325611	Sterimol/B1: 3.12276	Sterimol/B2: 3.61737	Sterimol/B3: 3.61967
Sterimol/B4: 6.01187	Sterimol/L: 18.3468

Surface and Volume Properties
Accessible surface: 559.057	Positive charged surface: 337.282	Negative charged surface: 221.775	Volume: 276.25
Hydrophobic surface: 394.246	Hydrophilic surface: 164.811

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.