MMsINC Database Search


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MMsINC code: MMs01031121

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1c2c(N(CC(=O)NCc3ncccc3)C(=O)CC1(C)C)cccc2

InChI:

InChI=1/C19H21N3O2S/c1-19(2)11-18(24)22(15-8-3-4-9-16(15)25-19)13-17(23)21-12-14-7-5-6-10-20-14/h3-10H,11-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.252 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.02281	SlogP: 3.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0428374	Sterimol/B1: 2.12359	Sterimol/B2: 3.1338	Sterimol/B3: 3.85798
Sterimol/B4: 8.61539	Sterimol/L: 17.7379

Surface and Volume Properties
Accessible surface: 606.976	Positive charged surface: 376.646	Negative charged surface: 230.329	Volume: 337.5
Hydrophobic surface: 463.035	Hydrophilic surface: 143.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.