MMsINC Database Search


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MMsINC code: MMs00891356

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

s1c2CCCCc2c2c1N=CN(CC(=O)NCc1ncccc1)C2=O

InChI:

InChI=1/C18H18N4O2S/c23-15(20-9-12-5-3-4-8-19-12)10-22-11-21-17-16(18(22)24)13-6-1-2-7-14(13)25-17/h3-5,8,11H,1-2,6-7,9-10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6005 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.87081	SlogP: 2.72024	Reactive groups: 0

Topological Properties
Globularity: 0.0296841	Sterimol/B1: 3.02937	Sterimol/B2: 3.5283	Sterimol/B3: 4.6819
Sterimol/B4: 4.88818	Sterimol/L: 18.9565

Surface and Volume Properties
Accessible surface: 614.086	Positive charged surface: 413.404	Negative charged surface: 200.682	Volume: 322.75
Hydrophobic surface: 486.314	Hydrophilic surface: 127.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.