MMsINC Database Search


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MMsINC code: MMs03471735

Type: Neutral
Formula: C₁₄H₁₉N₃O₄S

SMILES:

S(CC(NC(=O)C)C(=O)NCC(=O)N)c1ccc(OC)cc1

InChI:

InChI=1/C14H19N3O4S/c1-9(18)17-12(14(20)16-7-13(15)19)8-22-11-5-3-10(21-2)4-6-11/h3-6,12H,7-8H2,1-2H3,(H2,15,19)(H,16,20)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8211 kcal/mol

Physical Properties
Molecular Weight: 325.389 g/mol	logS: -3.08772	SlogP: -0.1065	Reactive groups: 0

Topological Properties
Globularity: 0.0911754	Sterimol/B1: 2.08771	Sterimol/B2: 2.40394	Sterimol/B3: 5.05624
Sterimol/B4: 10.2256	Sterimol/L: 15.6833

Surface and Volume Properties
Accessible surface: 584.12	Positive charged surface: 387.77	Negative charged surface: 196.35	Volume: 295.375
Hydrophobic surface: 357.84	Hydrophilic surface: 226.28

Pharmacophoric Properties
Hydrogen bond donors: 3	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.