MMsINC Database Search


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MMsINC code: MMs02137014

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S1CCN(CC1)C(=O)Nc1c(onc1C)-c1ccccc1

InChI:

InChI=1/C15H17N3O2S/c1-11-13(16-15(19)18-7-9-21-10-8-18)14(20-17-11)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.899 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.81784	SlogP: 3.23072	Reactive groups: 0

Topological Properties
Globularity: 0.0664471	Sterimol/B1: 2.33255	Sterimol/B2: 3.23502	Sterimol/B3: 3.70774
Sterimol/B4: 7.9667	Sterimol/L: 14.8004

Surface and Volume Properties
Accessible surface: 509.389	Positive charged surface: 313.742	Negative charged surface: 195.647	Volume: 281
Hydrophobic surface: 420.137	Hydrophilic surface: 89.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.