MMsINC Database Search


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MMsINC code: MMs00962973

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C19H21N3O3S/c23-19(14-4-3-5-14)22-11-9-15-12-17(7-8-18(15)22)26(24,25)21-13-16-6-1-2-10-20-16/h1-2,6-8,10,12,14,21H,3-5,9,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7355 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -2.98959	SlogP: 2.51567	Reactive groups: 0

Topological Properties
Globularity: 0.0863032	Sterimol/B1: 2.54156	Sterimol/B2: 4.23172	Sterimol/B3: 4.34772
Sterimol/B4: 7.74636	Sterimol/L: 18.4379

Surface and Volume Properties
Accessible surface: 628.563	Positive charged surface: 280.799	Negative charged surface: 192.674	Volume: 339.125
Hydrophobic surface: 510.835	Hydrophilic surface: 117.728

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.