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MMsINC code: MMs01432373

Type: Neutral
Formula: C₁₆H₂₁N₃O₄S₂

SMILES:

s1cccc1C(N(C)C)CNC(=O)c1cc(S(=O)(=O)N)ccc1OC

InChI:

InChI=1/C16H21N3O4S2/c1-19(2)13(15-5-4-8-24-15)10-18-16(20)12-9-11(25(17,21)22)6-7-14(12)23-3/h4-9,13H,10H2,1-3H3,(H,18,20)(H2,17,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0475 kcal/mol

Physical Properties
Molecular Weight: 383.493 g/mol	logS: -3.28046	SlogP: 1.5323	Reactive groups: 0

Topological Properties
Globularity: 0.0699593	Sterimol/B1: 3.44422	Sterimol/B2: 3.61125	Sterimol/B3: 4.17006
Sterimol/B4: 8.48575	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 621.168	Positive charged surface: 405.466	Negative charged surface: 215.702	Volume: 335.25
Hydrophobic surface: 453.608	Hydrophilic surface: 167.56

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

MMs01432374
ENAMINE-ZINC03421852