MMsINC Database Search


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MMsINC code: MMs00117022

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S=C1NC(=O)C(=Cc2ccc(N(CC)CC)cc2O)C(=O)N1

InChI:

InChI=1/C15H17N3O3S/c1-3-18(4-2)10-6-5-9(12(19)8-10)7-11-13(20)16-15(22)17-14(11)21/h5-8,19H,3-4H2,1-2H3,(H2,16,17,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2267 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.28426	SlogP: 1.1527	Reactive groups: 0

Topological Properties
Globularity: 0.108081	Sterimol/B1: 2.17497	Sterimol/B2: 2.52288	Sterimol/B3: 5.54107
Sterimol/B4: 6.75325	Sterimol/L: 15.3546

Surface and Volume Properties
Accessible surface: 535.453	Positive charged surface: 318.011	Negative charged surface: 217.442	Volume: 289.375
Hydrophobic surface: 227.654	Hydrophilic surface: 307.799

Pharmacophoric Properties
Hydrogen bond donors: 3	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.