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MMsINC code: MMs00878011

Type: Neutral
Formula: C₁₈H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCCCN1CC(CCC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H25N3O2S/c1-15-6-4-12-21(14-15)13-5-11-20-24(22,23)17-9-2-7-16-8-3-10-19-18(16)17/h2-3,7-10,15,20H,4-6,11-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3831 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -2.86698	SlogP: 2.6351	Reactive groups: 0

Topological Properties
Globularity: 0.074028	Sterimol/B1: 3.94116	Sterimol/B2: 4.12483	Sterimol/B3: 4.30879
Sterimol/B4: 6.61467	Sterimol/L: 16.9449

Surface and Volume Properties
Accessible surface: 597.177	Positive charged surface: 402.856	Negative charged surface: 189.073	Volume: 333.75
Hydrophobic surface: 485.596	Hydrophilic surface: 111.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00878012
CHEMDIV-ZINC02465326