MMsINC Database Search


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MMsINC code: MMs01680429

Type: Neutral
Formula: C₁₈H₂₃N₃O₃S

SMILES:

S(C)c1ccc(cc1)CN(C(=O)CN1C(=O)C2(NC1=O)CCCC2)C

InChI:

InChI=1/C18H23N3O3S/c1-20(11-13-5-7-14(25-2)8-6-13)15(22)12-21-16(23)18(19-17(21)24)9-3-4-10-18/h5-8H,3-4,9-12H2,1-2H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2002 kcal/mol

Physical Properties
Molecular Weight: 361.466 g/mol	logS: -3.84629	SlogP: 2.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0758548	Sterimol/B1: 2.54194	Sterimol/B2: 2.56294	Sterimol/B3: 4.69579
Sterimol/B4: 8.28725	Sterimol/L: 16.7621

Surface and Volume Properties
Accessible surface: 620.209	Positive charged surface: 399.643	Negative charged surface: 220.567	Volume: 342.375
Hydrophobic surface: 459.019	Hydrophilic surface: 161.19

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.