MMsINC Database Search


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MMsINC code: MMs00173301

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-3-14(2)21-26(23,24)17-6-4-16(5-7-17)25-13-18(22)20-12-15-8-10-19-11-9-15/h4-11,14,21H,3,12-13H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7646 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.81176	SlogP: 2.12	Reactive groups: 0

Topological Properties
Globularity: 0.0425027	Sterimol/B1: 2.95358	Sterimol/B2: 3.45127	Sterimol/B3: 4.37732
Sterimol/B4: 6.80282	Sterimol/L: 19.8302

Surface and Volume Properties
Accessible surface: 657.749	Positive charged surface: 431.635	Negative charged surface: 226.113	Volume: 351.625
Hydrophobic surface: 467.133	Hydrophilic surface: 190.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.