MMsINC Database Search


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MMsINC code: MMs01271124

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCc1ccccc1)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H16N4O3S/c23-15(21-17(25)19-10-12-6-2-1-3-7-12)11-26-18-20-14-9-5-4-8-13(14)16(24)22-18/h1-9H,10-11H2,(H,20,22,24)(H2,19,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3812 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -5.40829	SlogP: 2.4431	Reactive groups: 0

Topological Properties
Globularity: 0.0214254	Sterimol/B1: 3.53679	Sterimol/B2: 3.61718	Sterimol/B3: 3.61824
Sterimol/B4: 6.50989	Sterimol/L: 19.8613

Surface and Volume Properties
Accessible surface: 642.992	Positive charged surface: 363.524	Negative charged surface: 279.468	Volume: 330.375
Hydrophobic surface: 417.071	Hydrophilic surface: 225.921

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.