MMsINC Database Search


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MMsINC code: MMs01029535

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S1CC(=O)N(c2cccnc12)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C18H19N3O2S/c1-13-4-6-14(7-5-13)8-10-19-16(22)11-21-15-3-2-9-20-18(15)24-12-17(21)23/h2-7,9H,8,10-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1186 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.1802	SlogP: 2.18759	Reactive groups: 0

Topological Properties
Globularity: 0.0571082	Sterimol/B1: 2.48078	Sterimol/B2: 4.75099	Sterimol/B3: 4.95131
Sterimol/B4: 5.20627	Sterimol/L: 18.2396

Surface and Volume Properties
Accessible surface: 605.865	Positive charged surface: 374.341	Negative charged surface: 231.524	Volume: 322.125
Hydrophobic surface: 462.98	Hydrophilic surface: 142.885

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.