MMsINC Database Search


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MMsINC code: MMs02797135

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S=C(NCc1occc1)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H20N4OS/c24-18(19-12-14-4-3-11-23-14)22-9-7-13(8-10-22)17-20-15-5-1-2-6-16(15)21-17/h1-6,11,13H,7-10,12H2,(H,19,24)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5313 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -4.97922	SlogP: 3.6764	Reactive groups: 0

Topological Properties
Globularity: 0.0472868	Sterimol/B1: 3.26847	Sterimol/B2: 3.56466	Sterimol/B3: 4.16974
Sterimol/B4: 7.07966	Sterimol/L: 18.589

Surface and Volume Properties
Accessible surface: 614.364	Positive charged surface: 356.66	Negative charged surface: 257.704	Volume: 326.25
Hydrophobic surface: 490.469	Hydrophilic surface: 123.895

Pharmacophoric Properties
Hydrogen bond donors: 3	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.