MMsINC Database Search


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MMsINC code: MMs02987188

Type: Neutral
Formula: C₁₆H₂₃N₃O₂S

SMILES:

S(CCc1ccncc1)CCC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C16H23N3O2S/c17-16(21)14-3-9-19(10-4-14)15(20)6-12-22-11-5-13-1-7-18-8-2-13/h1-2,7-8,14H,3-6,9-12H2,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4897 kcal/mol

Physical Properties
Molecular Weight: 321.445 g/mol	logS: -1.68957	SlogP: 1.47127	Reactive groups: 0

Topological Properties
Globularity: 0.0419264	Sterimol/B1: 2.68196	Sterimol/B2: 2.87801	Sterimol/B3: 4.69764
Sterimol/B4: 5.01518	Sterimol/L: 19.6498

Surface and Volume Properties
Accessible surface: 602.046	Positive charged surface: 446.623	Negative charged surface: 155.423	Volume: 312
Hydrophobic surface: 424.282	Hydrophilic surface: 177.764

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.