MMsINC Database Search


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MMsINC code: MMs01604923

Type: Neutral
Formula: C₁₆H₂₀N₃O₃S₂+

SMILES:

S(CC(=O)NC1CCS(=O)(=O)C1)c1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C16H19N3O3S2/c1-19-14(12-5-3-2-4-6-12)9-17-16(19)23-10-15(20)18-13-7-8-24(21,22)11-13/h2-6,9,13H,7-8,10-11H2,1H3,(H,18,20)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7988 kcal/mol

Physical Properties
Molecular Weight: 366.486 g/mol	logS: -4.51139	SlogP: 1.2608	Reactive groups: 0

Topological Properties
Globularity: 0.0403379	Sterimol/B1: 2.13724	Sterimol/B2: 3.48655	Sterimol/B3: 3.85752
Sterimol/B4: 5.96881	Sterimol/L: 19.7995

Surface and Volume Properties
Accessible surface: 619.739	Positive charged surface: 390.201	Negative charged surface: 229.538	Volume: 328.5
Hydrophobic surface: 400.566	Hydrophilic surface: 219.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01604924
ENAMINE-ZINC05263828