MMsINC Database Search


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MMsINC code: MMs00783481

Type: Tautomer
Formula: C₁₈H₂₇N₃S

SMILES:

S=C(NCc1ccccc1)N1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C18H27N3S/c22-18(19-15-16-7-3-1-4-8-16)21-13-11-20(12-14-21)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1349 kcal/mol

Physical Properties
Molecular Weight: 317.501 g/mol	logS: -4.23769	SlogP: 3.2778	Reactive groups: 0

Topological Properties
Globularity: 0.0814129	Sterimol/B1: 2.41223	Sterimol/B2: 3.47199	Sterimol/B3: 4.08026
Sterimol/B4: 7.97734	Sterimol/L: 16.0536

Surface and Volume Properties
Accessible surface: 598.981	Positive charged surface: 416.961	Negative charged surface: 182.021	Volume: 328.75
Hydrophobic surface: 527.477	Hydrophilic surface: 71.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00783480
CHEMBRIDGE-ZINC04749956