MMsINC Database Search


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MMsINC code: MMs02908373

Type: Neutral
Formula: C₁₇H₁₇N₃OS

SMILES:

s1c2c(nc1CCCC(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C17H17N3OS/c21-16(19-12-13-5-4-10-18-11-13)8-3-9-17-20-14-6-1-2-7-15(14)22-17/h1-2,4-7,10-11H,3,8-9,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.767 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -2.70286	SlogP: 3.59677	Reactive groups: 0

Topological Properties
Globularity: 0.0321538	Sterimol/B1: 2.84807	Sterimol/B2: 2.87612	Sterimol/B3: 4.12982
Sterimol/B4: 5.13379	Sterimol/L: 20.4112

Surface and Volume Properties
Accessible surface: 592.604	Positive charged surface: 385.862	Negative charged surface: 206.742	Volume: 299.5
Hydrophobic surface: 506.14	Hydrophilic surface: 86.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.