MMsINC Database Search


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MMsINC code: MMs01957337

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C19H21N3O2S/c1-15-8-11-21-14-18(20-19(21)12-15)16-6-5-7-17(13-16)25(23,24)22-9-3-2-4-10-22/h5-8,11-14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1592 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.00901	SlogP: 3.6123	Reactive groups: 0

Topological Properties
Globularity: 0.0364758	Sterimol/B1: 2.47218	Sterimol/B2: 3.6072	Sterimol/B3: 4.038
Sterimol/B4: 8.55957	Sterimol/L: 17.4994

Surface and Volume Properties
Accessible surface: 603.57	Positive charged surface: 364.429	Negative charged surface: 239.141	Volume: 334.125
Hydrophobic surface: 522.649	Hydrophilic surface: 80.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.