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MMsINC code: MMs00997563

Type: Neutral
Formula: C₁₉H₃₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)NCCN(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C19H31N3O3S/c1-4-21(5-2)15-13-20-19(23)18-8-6-7-14-22(18)26(24,25)17-11-9-16(3)10-12-17/h9-12,18H,4-8,13-15H2,1-3H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.04 kcal/mol

Physical Properties
Molecular Weight: 381.541 g/mol	logS: -3.25139	SlogP: 1.99622	Reactive groups: 0

Topological Properties
Globularity: 0.0818263	Sterimol/B1: 3.0135	Sterimol/B2: 4.59819	Sterimol/B3: 5.47994
Sterimol/B4: 7.65322	Sterimol/L: 16.341

Surface and Volume Properties
Accessible surface: 653.782	Positive charged surface: 464.661	Negative charged surface: 189.121	Volume: 373.875
Hydrophobic surface: 543.677	Hydrophilic surface: 110.105

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

MMs00997564
CHEMDIV-ZINC05857600