MMsINC Database Search


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MMsINC code: MMs01042038

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

s1cccc1C1=NOC(=O)N1CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H15N3O3S/c1-2-11-6-3-4-7-12(11)17-14(20)10-19-15(18-22-16(19)21)13-8-5-9-23-13/h3-9H,2,10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7021 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -5.04368	SlogP: 3.06297	Reactive groups: 0

Topological Properties
Globularity: 0.183049	Sterimol/B1: 2.20891	Sterimol/B2: 4.96085	Sterimol/B3: 5.00698
Sterimol/B4: 6.44417	Sterimol/L: 14.0698

Surface and Volume Properties
Accessible surface: 549.973	Positive charged surface: 279.407	Negative charged surface: 270.566	Volume: 295.375
Hydrophobic surface: 416.076	Hydrophilic surface: 133.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.