MMsINC Database Search


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MMsINC code: MMs00257720

Type: Neutral
Formula: C₁₇H₁₉N₃O₃S

SMILES:

s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(OCCC)cc1

InChI:

InChI=1/C17H19N3O3S/c1-2-8-23-14-5-3-13(4-6-14)20-11-12(10-15(20)21)16(22)19-17-18-7-9-24-17/h3-7,9,12H,2,8,10-11H2,1H3,(H,18,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6813 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -3.31538	SlogP: 2.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0622116	Sterimol/B1: 3.35255	Sterimol/B2: 4.43146	Sterimol/B3: 5.02456
Sterimol/B4: 6.02062	Sterimol/L: 19.4621

Surface and Volume Properties
Accessible surface: 604.116	Positive charged surface: 386.599	Negative charged surface: 217.517	Volume: 319.75
Hydrophobic surface: 476.486	Hydrophilic surface: 127.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.