MMsINC Database Search


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MMsINC code: MMs00308957

Type: Neutral
Formula: C₁₇H₂₃N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO)NCC

InChI:

InChI=1/C17H23N3O3S/c1-3-18-17(24)20(7-4-8-21)11-13-9-12-5-6-14(23-2)10-15(12)19-16(13)22/h5-6,9-10,21H,3-4,7-8,11H2,1-2H3,(H,18,24)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4009 kcal/mol

Physical Properties
Molecular Weight: 349.455 g/mol	logS: -3.96298	SlogP: 1.6095	Reactive groups: 0

Topological Properties
Globularity: 0.113884	Sterimol/B1: 2.33311	Sterimol/B2: 3.43854	Sterimol/B3: 4.40167
Sterimol/B4: 10.8615	Sterimol/L: 15.3537

Surface and Volume Properties
Accessible surface: 593.919	Positive charged surface: 411.269	Negative charged surface: 182.65	Volume: 329.5
Hydrophobic surface: 397.187	Hydrophilic surface: 196.732

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.