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MMsINC code: MMs01186125

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

s1cccc1C(=O)NCCc1nc2cc(ccc2n1CC(C)C)C(O)=O

InChI:

InChI=1/C19H21N3O3S/c1-12(2)11-22-15-6-5-13(19(24)25)10-14(15)21-17(22)7-8-20-18(23)16-4-3-9-26-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7729 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.01273	SlogP: 3.69087	Reactive groups: 0

Topological Properties
Globularity: 0.0477847	Sterimol/B1: 2.88039	Sterimol/B2: 3.25304	Sterimol/B3: 4.00893
Sterimol/B4: 8.20159	Sterimol/L: 19.6035

Surface and Volume Properties
Accessible surface: 641.817	Positive charged surface: 359.471	Negative charged surface: 282.346	Volume: 349
Hydrophobic surface: 439.688	Hydrophilic surface: 202.129

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01186126
COMGENEX-ZINC06690652