MMsINC Database Search


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MMsINC code: MMs01669102

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C15H23N3O4S/c1-5-10-16-14(19)11(2)17-15(20)12-6-8-13(9-7-12)23(21,22)18(3)4/h6-9,11H,5,10H2,1-4H3,(H,16,19)(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6501 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -2.47333	SlogP: 0.5814	Reactive groups: 0

Topological Properties
Globularity: 0.0363919	Sterimol/B1: 2.57388	Sterimol/B2: 3.44687	Sterimol/B3: 4.31329
Sterimol/B4: 6.57877	Sterimol/L: 19.6315

Surface and Volume Properties
Accessible surface: 612.956	Positive charged surface: 409.936	Negative charged surface: 203.02	Volume: 319.375
Hydrophobic surface: 436.747	Hydrophilic surface: 176.209

Pharmacophoric Properties
Hydrogen bond donors: 2	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.