MMsINC Database Search


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MMsINC code: MMs01188484

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1CC(C)C)C(O)=O

InChI:

InChI=1/C18H19N3O3S/c1-11(2)10-21-14-6-5-12(18(23)24)8-13(14)20-16(21)9-19-17(22)15-4-3-7-25-15/h3-8,11H,9-10H2,1-2H3,(H,19,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6548 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.95126	SlogP: 3.9148	Reactive groups: 0

Topological Properties
Globularity: 0.0863223	Sterimol/B1: 3.36106	Sterimol/B2: 3.80787	Sterimol/B3: 4.14316
Sterimol/B4: 8.4047	Sterimol/L: 17.7737

Surface and Volume Properties
Accessible surface: 606.012	Positive charged surface: 329.105	Negative charged surface: 276.907	Volume: 332
Hydrophobic surface: 400.318	Hydrophilic surface: 205.694

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

MMs01188485
COMGENEX-ZINC06696681