MMsINC Database Search


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MMsINC code: MMs02078347

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S\1c2c(N(CCC)/C/1=N/C(=O)CN1C(=O)CCC1=O)cccc2

InChI:

InChI=1/C16H17N3O3S/c1-2-9-18-11-5-3-4-6-12(11)23-16(18)17-13(20)10-19-14(21)7-8-15(19)22/h3-6H,2,7-10H2,1H3/b17-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.055 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.4891	SlogP: 2.0403	Reactive groups: 0

Topological Properties
Globularity: 0.0496366	Sterimol/B1: 2.03846	Sterimol/B2: 3.55264	Sterimol/B3: 4.33154
Sterimol/B4: 9.37706	Sterimol/L: 15.9403

Surface and Volume Properties
Accessible surface: 568.989	Positive charged surface: 344.752	Negative charged surface: 224.238	Volume: 300.25
Hydrophobic surface: 390.07	Hydrophilic surface: 178.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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.