MMsINC Database Search


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MMsINC code: MMs00802647

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1cccnc1

InChI:

InChI=1/C20H23N3O3S/c1-3-22(4-2)10-11-23-17(14-7-5-9-21-13-14)16(19(25)20(23)26)18(24)15-8-6-12-27-15/h5-9,12-13,17,25H,3-4,10-11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7113 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -2.96344	SlogP: 3.1587	Reactive groups: 1

Topological Properties
Globularity: 0.120729	Sterimol/B1: 3.76548	Sterimol/B2: 4.26925	Sterimol/B3: 4.49429
Sterimol/B4: 7.11133	Sterimol/L: 16.598

Surface and Volume Properties
Accessible surface: 618.849	Positive charged surface: 382.458	Negative charged surface: 236.391	Volume: 365.5
Hydrophobic surface: 460.182	Hydrophilic surface: 158.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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