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MMsINC code: MMs00978449

Type: Neutral
Formula: C₂₀H₂₉N₃O₂S

SMILES:

S(CC(=O)NCCN(CCC)CCC)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C20H29N3O2S/c1-4-11-23(12-5-2)13-10-21-19(24)15-26-18-14-20(25)22(3)17-9-7-6-8-16(17)18/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7507 kcal/mol

Physical Properties
Molecular Weight: 375.537 g/mol	logS: -4.29505	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0278055	Sterimol/B1: 2.19633	Sterimol/B2: 2.54024	Sterimol/B3: 4.55727
Sterimol/B4: 8.38031	Sterimol/L: 19.6756

Surface and Volume Properties
Accessible surface: 700.511	Positive charged surface: 488.431	Negative charged surface: 212.08	Volume: 380.25
Hydrophobic surface: 538.203	Hydrophilic surface: 162.308

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

MMs00978450
CHEMDIV-ZINC05008023