MMsINC Database Search


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MMsINC code: MMs02800537

Type: Neutral
Formula: C₁₈H₁₆N₄O₂S

SMILES:

s1c(C(=O)NCc2ccccc2)c(nc1NC(=O)c1ccncc1)C

InChI:

InChI=1/C18H16N4O2S/c1-12-15(17(24)20-11-13-5-3-2-4-6-13)25-18(21-12)22-16(23)14-7-9-19-10-8-14/h2-10H,11H2,1H3,(H,20,24)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1423 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -3.94844	SlogP: 3.29522	Reactive groups: 0

Topological Properties
Globularity: 0.0275649	Sterimol/B1: 1.969	Sterimol/B2: 3.61591	Sterimol/B3: 3.62039
Sterimol/B4: 9.0451	Sterimol/L: 18.9288

Surface and Volume Properties
Accessible surface: 619.051	Positive charged surface: 373.8	Negative charged surface: 245.251	Volume: 327.75
Hydrophobic surface: 504.427	Hydrophilic surface: 114.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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.