MMsINC Database Search


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MMsINC code: MMs03519312

Type: Neutral
Formula: C₂₀H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1[nH]c2[n+](c1)cc(cc2)C

InChI:

InChI=1/C20H23N3O3S/c1-14-7-8-20-21-19(13-22(20)10-14)17-5-4-6-18(9-17)27(24,25)23-11-15(2)26-16(3)12-23/h4-10,13,15-16H,11-12H2,1-3H3/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1668 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -4.99801	SlogP: 2.52672	Reactive groups: 0

Topological Properties
Globularity: 0.041554	Sterimol/B1: 2.95576	Sterimol/B2: 4.84323	Sterimol/B3: 5.16667
Sterimol/B4: 6.74502	Sterimol/L: 19.2186

Surface and Volume Properties
Accessible surface: 661.72	Positive charged surface: 434.07	Negative charged surface: 227.65	Volume: 363
Hydrophobic surface: 481.727	Hydrophilic surface: 179.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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: no related molecules available.