MMsINC Database Search


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MMsINC code: MMs00318470

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H21N3O2S/c23-18(24)16-6-8-17(9-7-16)20-19(25)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.228 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.55981	SlogP: 3.1658	Reactive groups: 0

Topological Properties
Globularity: 0.12943	Sterimol/B1: 2.52536	Sterimol/B2: 3.87859	Sterimol/B3: 4.0487
Sterimol/B4: 9.52043	Sterimol/L: 14.9475

Surface and Volume Properties
Accessible surface: 612.971	Positive charged surface: 368.346	Negative charged surface: 244.625	Volume: 339.625
Hydrophobic surface: 428.076	Hydrophilic surface: 184.895

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: no related molecules available.